1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

C66H58N12O9S3 — CID 157444101

IUPAC1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC.C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(-n5cncn5)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1.COc1ccc(C#Cc2ccc(C3=NN=C(SCC(C)=O)C3)o2)cc1OC
InChIInChI=1S/C24H20N6O3S.C21H16N4O2S.C20H18N2O4S.CH4/c1-16(31)13-34-24-27-23(28-29-24)22-10-9-21(33-22)18-3-2-4-20(11-18)32-12-17-5-7-19(8-6-17)30-15-25-14-26-30;1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13;1-13(23)12-27-20-11-16(21-22-20)17-9-7-15(26-17)6-4-14-5-8-18(24-2)19(10-14)25-3;/h2-11,14-15,31H,1,12-13H2,(H,27,28,29);2-10,22H,11H2,1H3,(H,23,24,25);5,7-10H,11-12H2,1-3H3;1H4
InChIKeyBSABXVICQBPMML-UHFFFAOYSA-N
MW1259.47 g/mol
LogP14.26
Rot. Bonds19

About 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (PubChem CID 157444101) has the molecular formula C66H58N12O9S3 and a molecular weight of 1259.47 g/mol. Its IUPAC name is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

Molecular Properties

Compound Name1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
PubChem CID157444101
Molecular FormulaC66H58N12O9S3
Molecular Weight1259.47 g/mol
Exact Mass1258.36
IUPAC Name1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC.C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(-n5cncn5)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1.COc1ccc(C#Cc2ccc(C3=NN=C(SCC(C)=O)C3)o2)cc1OC
InChIInChI=1S/C24H20N6O3S.C21H16N4O2S.C20H18N2O4S.CH4/c1-16(31)13-34-24-27-23(28-29-24)22-10-9-21(33-22)18-3-2-4-20(11-18)32-12-17-5-7-19(8-6-17)30-15-25-14-26-30;1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13;1-13(23)12-27-20-11-16(21-22-20)17-9-7-15(26-17)6-4-14-5-8-18(24-2)19(10-14)25-3;/h2-11,14-15,31H,1,12-13H2,(H,27,28,29);2-10,22H,11H2,1H3,(H,23,24,25);5,7-10H,11-12H2,1-3H3;1H4
InChIKeyBSABXVICQBPMML-UHFFFAOYSA-N
XLogP14.26
TPSA275.84 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.47
LogP ≤ 514.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[5-[3-[(3-cyanophenyl)methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;3-[[5-[5-(9H-fluoren-3-yl)furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]prop-1-en-2-ol;1-[[5-[5-[3-[(3-nitrophenyl)methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[[5-[5-(2-phenyl-1H-indol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;1-[[5-[5-(2-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-(3-phenyl-1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159152295
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 159825007
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 160049231
3-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;ethyl 4-[5-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]benzoate;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
CID 172958024

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (CID 157444101) is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.
What is the SMILES notation for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The canonical SMILES for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is C.C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(-n5cncn5)cc4)c3)o2)n1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1.COc1ccc(C#Cc2ccc(C3=NN=C(SCC(C)=O)C3)o2)cc1OC.
What is the InChIKey of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The InChIKey is BSABXVICQBPMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S.C21H16N4O2S.C20H18N2O4S.CH4/c1-16(31)13-34-24-27-23(28-29-24)22-10-9-21(33-22)18-3-2-4-20(11-18)32-12-17-5-7-19(8-6-17)30-15-25-14-26-30;1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13;1-13(23)12-27-20-11-16(21-22-20)17-9-7-15(26-17)6-4-14-5-8-18(24-2)19(10-14)25-3;/h2-11,14-15,31H,1,12-13H2,(H,27,28,29);2-10,22H,11H2,1H3,(H,23,24,25);5,7-10H,11-12H2,1-3H3;1H4.
What are the key properties of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol has a molecular weight of 1259.47 g/mol, XLogP of 14.26, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dimethoxyphenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 157444101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).