5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one

C27H22ClFN4O2S — CID 158433376

IUPAC5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(CC(=O)Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12
InChIInChI=1S/C27H22ClFN4O2S/c1-17(25-21-8-4-2-6-18(21)12-13-30-25)14-20(34)16-33-27(35)32(15-19-7-3-5-9-22(19)29)26(31-33)23-10-11-24(28)36-23/h2-13,17H,14-16H2,1H3
InChIKeyHBXVIEBOQHFDEH-UHFFFAOYSA-N
MW521.02 g/mol
LogP5.93
Rot. Bonds8

About 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one

5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 158433376) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID158433376
Molecular FormulaC27H22ClFN4O2S
Molecular Weight521.02 g/mol
Exact Mass520.11
IUPAC Name5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(CC(=O)Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12
InChIInChI=1S/C27H22ClFN4O2S/c1-17(25-21-8-4-2-6-18(21)12-13-30-25)14-20(34)16-33-27(35)32(15-19-7-3-5-9-22(19)29)26(31-33)23-10-11-24(28)36-23/h2-13,17H,14-16H2,1H3
InChIKeyHBXVIEBOQHFDEH-UHFFFAOYSA-N
XLogP5.93
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
CID 160844188
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(1-isoquinolin-1-ylethyl)acetamide
CID 58011984
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012014
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012117
5-(4-chloro-2-methoxyphenyl)-4-[(2-fluorophenyl)methyl]-2-[2-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
CID 158823815
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetaldehyde
CID 143582194
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011644
5-(5-chlorothiophen-2-yl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 46104521
[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl] acetate
CID 174708611
4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 162123997

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one (CID 158433376) is 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one is CC(CC(=O)Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is HBXVIEBOQHFDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/c1-17(25-21-8-4-2-6-18(21)12-13-30-25)14-20(34)16-33-27(35)32(15-19-7-3-5-9-22(19)29)26(31-33)23-10-11-24(28)36-23/h2-13,17H,14-16H2,1H3.
What are the key properties of 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 521.02 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 158433376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).