2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C54H55N11O12S3 — CID 145085714

IUPAC2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC.CC(C)Oc1cccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)c1.CO/N=C/c1cc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)ccc1OC.Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C
InChIInChI=1S/C18H16N4O3S.C17H16N4O5S.C17H17N3O4S.C2H6/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24;1-24-12-4-3-10(7-11(12)8-18-25-2)13-5-6-14(26-13)16-19-17(21-20-16)27-9-15(22)23;1-10(2)23-12-5-3-4-11(8-12)13-6-7-14(24-13)16-18-17(20-19-16)25-9-15(21)22;1-2/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21);3-8H,9H2,1-2H3,(H,22,23)(H,19,20,21);3-8,10H,9H2,1-2H3,(H,21,22)(H,18,19,20);1-2H3/b;18-8+;;
InChIKeyASVHTVDDQJMMAR-HTQUPFBDSA-N
MW1146.30 g/mol
LogP11.33
Rot. Bonds20

About 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 145085714) has the molecular formula C54H55N11O12S3 and a molecular weight of 1146.30 g/mol. Its IUPAC name is 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID145085714
Molecular FormulaC54H55N11O12S3
Molecular Weight1146.30 g/mol
Exact Mass1145.32
IUPAC Name2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC.CC(C)Oc1cccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)c1.CO/N=C/c1cc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)ccc1OC.Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C
InChIInChI=1S/C18H16N4O3S.C17H16N4O5S.C17H17N3O4S.C2H6/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24;1-24-12-4-3-10(7-11(12)8-18-25-2)13-5-6-14(26-13)16-19-17(21-20-16)27-9-15(22)23;1-10(2)23-12-5-3-4-11(8-12)13-6-7-14(24-13)16-18-17(20-19-16)25-9-15(21)22;1-2/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21);3-8H,9H2,1-2H3,(H,22,23)(H,19,20,21);3-8,10H,9H2,1-2H3,(H,21,22)(H,18,19,20);1-2H3/b;18-8+;;
InChIKeyASVHTVDDQJMMAR-HTQUPFBDSA-N
XLogP11.33
TPSA321.01 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.30
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479972
N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane
CID 144951467
1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 172961551
1-[[5-[5-(3-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindazol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(4-methyl-3-nitrosophenyl)furan-2-yl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]propan-2-one;3-[[5-[5-(3-nitrophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
CID 172962988
2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479906
2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480084
2-[[5-[5-[3-[4-[5-[5-[3-[2-[2-[[5-[5-[4-methoxy-3-(methoxyiminomethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]peroxy-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]furan-2-yl]-1-methylindol-2-yl]butan-2-yloxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 124001513
3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610073
[2-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl] 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethaneperoxoate
CID 126620257
2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 137053384
2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine
CID 144951452
3-[[5-[5-(4-bromophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-(1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;6-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-3,4-dihydro-1H-naphthalen-2-one;1-[[5-(5-phenylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 172945870

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 145085714) is 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC.CC(C)Oc1cccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)c1.CO/N=C/c1cc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)ccc1OC.Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C.
What is the InChIKey of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ASVHTVDDQJMMAR-HTQUPFBDSA-N. The full InChI is InChI=1S/C18H16N4O3S.C17H16N4O5S.C17H17N3O4S.C2H6/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24;1-24-12-4-3-10(7-11(12)8-18-25-2)13-5-6-14(26-13)16-19-17(21-20-16)27-9-15(22)23;1-10(2)23-12-5-3-4-11(8-12)13-6-7-14(24-13)16-18-17(20-19-16)25-9-15(21)22;1-2/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21);3-8H,9H2,1-2H3,(H,22,23)(H,19,20,21);3-8,10H,9H2,1-2H3,(H,21,22)(H,18,19,20);1-2H3/b;18-8+;;.
What are the key properties of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 1146.30 g/mol, XLogP of 11.33, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[5-[5-[4-methoxy-3-[(E)-methoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[5-(3-propan-2-yloxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 145085714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).