4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

C18H17ClN4OS — CID 139350195

IUPAC4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN4OS/c1-12(25-18-22-20-11-23(18)2)14-4-3-5-16(10-14)21-17(24)13-6-8-15(19)9-7-13/h3-12H,1-2H3,(H,21,24)
InChIKeyWOVWDZJQLZMBAW-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.57
Rot. Bonds5

About 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (PubChem CID 139350195) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
PubChem CID139350195
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN4OS/c1-12(25-18-22-20-11-23(18)2)14-4-3-5-16(10-14)21-17(24)13-6-8-15(19)9-7-13/h3-12H,1-2H3,(H,21,24)
InChIKeyWOVWDZJQLZMBAW-UHFFFAOYSA-N
XLogP4.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoxaline-2-carboxamide
CID 139349698
4,6-dimethyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360749
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
4-(methylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139350109
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360505
3-methyl-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 167936827
6-ethoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139361177
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
CID 167936360
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 139349821
4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide
CID 139360965
4-[(3R)-3-hydroxypiperidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 165378907
4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360855

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (CID 139350195) is 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The InChIKey is WOVWDZJQLZMBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-12(25-18-22-20-11-23(18)2)14-4-3-5-16(10-14)21-17(24)13-6-8-15(19)9-7-13/h3-12H,1-2H3,(H,21,24).
What are the key properties of 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide has a molecular weight of 372.88 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 139350195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).