1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone

C127H114F4N30O19S3 — CID 159684590

IUPAC1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone
SMILESCc1cc(-c2nnc(Sc3ccc(C(=O)CO)cc3)n2C)nn1C.Cn1c(Sc2ccc(C(=O)CO)cc2)nnc1-c1ccc2c(c1)OCO2.Cn1c(Sc2ccc(C(=O)CO)cc2)nnc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(CO)c1cc(F)c(Cn2nnc(-c3nccc4ccccc34)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ccco2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3nccc4ccccc34)n2)cc1.O=C(CO)c1ccc(Cn2nnnc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H28N4O4S.C20H16N4O2.C19H13F2N5O2.C19H15N5O2.C18H15N3O4S.C16H17N5O2S.C14H10F2N4O3/c1-21(2,3)29-20(28)25-11-9-15(10-12-25)18-22-23-19(24(18)4)30-16-7-5-14(6-8-16)17(27)13-26;25-13-19(26)16-7-5-14(6-8-16)12-24-20(21-22-23-24)18-10-9-15-3-1-2-4-17(15)11-18;20-15-7-12(17(28)10-27)8-16(21)14(15)9-26-24-19(23-25-26)18-13-4-2-1-3-11(13)5-6-22-18;25-12-17(26)15-7-5-13(6-8-15)11-24-22-19(21-23-24)18-16-4-2-1-3-14(16)9-10-20-18;1-21-17(12-4-7-15-16(8-12)25-10-24-15)19-20-18(21)26-13-5-2-11(3-6-13)14(23)9-22;1-10-8-13(19-21(10)3)15-17-18-16(20(15)2)24-12-6-4-11(5-7-12)14(23)9-22;15-10-4-8(12(22)7-21)5-11(16)9(10)6-20-14(17-18-19-20)13-2-1-3-23-13/h5-8,15,26H,9-13H2,1-4H3;1-11,25H,12-13H2;1-8,27H,9-10H2;1-10,25H,11-12H2;2-8,22H,9-10H2,1H3;4-8,22H,9H2,1-3H3;1-5,21H,6-7H2
InChIKeyMVPYUORFNUEMBT-UHFFFAOYSA-N
MW2536.69 g/mol
LogP16.30
Rot. Bonds35

About 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone

1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone (PubChem CID 159684590) has the molecular formula C127H114F4N30O19S3 and a molecular weight of 2536.69 g/mol. Its IUPAC name is 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone
PubChem CID159684590
Molecular FormulaC127H114F4N30O19S3
Molecular Weight2536.69 g/mol
Exact Mass2534.80
IUPAC Name1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone
SMILESCc1cc(-c2nnc(Sc3ccc(C(=O)CO)cc3)n2C)nn1C.Cn1c(Sc2ccc(C(=O)CO)cc2)nnc1-c1ccc2c(c1)OCO2.Cn1c(Sc2ccc(C(=O)CO)cc2)nnc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(CO)c1cc(F)c(Cn2nnc(-c3nccc4ccccc34)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ccco2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3nccc4ccccc34)n2)cc1.O=C(CO)c1ccc(Cn2nnnc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H28N4O4S.C20H16N4O2.C19H13F2N5O2.C19H15N5O2.C18H15N3O4S.C16H17N5O2S.C14H10F2N4O3/c1-21(2,3)29-20(28)25-11-9-15(10-12-25)18-22-23-19(24(18)4)30-16-7-5-14(6-8-16)17(27)13-26;25-13-19(26)16-7-5-14(6-8-16)12-24-20(21-22-23-24)18-10-9-15-3-1-2-4-17(15)11-18;20-15-7-12(17(28)10-27)8-16(21)14(15)9-26-24-19(23-25-26)18-13-4-2-1-3-11(13)5-6-22-18;25-12-17(26)15-7-5-13(6-8-15)11-24-22-19(21-23-24)18-16-4-2-1-3-14(16)9-10-20-18;1-21-17(12-4-7-15-16(8-12)25-10-24-15)19-20-18(21)26-13-5-2-11(3-6-13)14(23)9-22;1-10-8-13(19-21(10)3)15-17-18-16(20(15)2)24-12-6-4-11(5-7-12)14(23)9-22;15-10-4-8(12(22)7-21)5-11(16)9(10)6-20-14(17-18-19-20)13-2-1-3-23-13/h5-8,15,26H,9-13H2,1-4H3;1-11,25H,12-13H2;1-8,27H,9-10H2;1-10,25H,11-12H2;2-8,22H,9-10H2,1H3;4-8,22H,9H2,1-3H3;1-5,21H,6-7H2
InChIKeyMVPYUORFNUEMBT-UHFFFAOYSA-N
XLogP16.30
TPSA632.37 Ų
H-Bond Donors7
H-Bond Acceptors51
Rotatable Bonds35
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002536.69
LogP ≤ 516.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1051

Analyze 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3,5-Difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-quinolin-2-yltetrazol-1-yl)methyl]phenyl]ethanone
CID 159193498
1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[4-[[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)tetrazol-2-yl]methyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[4-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;4-fluoro-3-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]ethanone
CID 161928832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone (CID 159684590) is 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone is Cc1cc(-c2nnc(Sc3ccc(C(=O)CO)cc3)n2C)nn1C.Cn1c(Sc2ccc(C(=O)CO)cc2)nnc1-c1ccc2c(c1)OCO2.Cn1c(Sc2ccc(C(=O)CO)cc2)nnc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(CO)c1cc(F)c(Cn2nnc(-c3nccc4ccccc34)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ccco2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3nccc4ccccc34)n2)cc1.O=C(CO)c1ccc(Cn2nnnc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone?
The InChIKey is MVPYUORFNUEMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S.C20H16N4O2.C19H13F2N5O2.C19H15N5O2.C18H15N3O4S.C16H17N5O2S.C14H10F2N4O3/c1-21(2,3)29-20(28)25-11-9-15(10-12-25)18-22-23-19(24(18)4)30-16-7-5-14(6-8-16)17(27)13-26;25-13-19(26)16-7-5-14(6-8-16)12-24-20(21-22-23-24)18-10-9-15-3-1-2-4-17(15)11-18;20-15-7-12(17(28)10-27)8-16(21)14(15)9-26-24-19(23-25-26)18-13-4-2-1-3-11(13)5-6-22-18;25-12-17(26)15-7-5-13(6-8-15)11-24-22-19(21-23-24)18-16-4-2-1-3-14(16)9-10-20-18;1-21-17(12-4-7-15-16(8-12)25-10-24-15)19-20-18(21)26-13-5-2-11(3-6-13)14(23)9-22;1-10-8-13(19-21(10)3)15-17-18-16(20(15)2)24-12-6-4-11(5-7-12)14(23)9-22;15-10-4-8(12(22)7-21)5-11(16)9(10)6-20-14(17-18-19-20)13-2-1-3-23-13/h5-8,15,26H,9-13H2,1-4H3;1-11,25H,12-13H2;1-8,27H,9-10H2;1-10,25H,11-12H2;2-8,22H,9-10H2,1H3;4-8,22H,9H2,1-3H3;1-5,21H,6-7H2.
What are the key properties of 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone?
1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone has a molecular weight of 2536.69 g/mol, XLogP of 16.30, 35 rotatable bonds, 7 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;tert-butyl 4-[5-[4-(2-hydroxyacetyl)phenyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate;1-[3,5-difluoro-4-[[5-(furan-2-yl)tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;1-[4-[[5-(1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-isoquinolin-1-yltetrazol-2-yl)methyl]phenyl]ethanone;2-hydroxy-1-[4-[(5-naphthalen-2-yltetrazol-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159684590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).