4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C17H12ClF3N4OS — CID 155963054

IUPAC4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClF3N4OS/c18-11-3-7-13(8-4-11)27-12-5-1-10(2-6-12)15(26)22-9-14-23-16(25-24-14)17(19,20)21/h1-8H,9H2,(H,22,26)(H,23,24,25)
InChIKeyHTXWJNRYLIOERP-UHFFFAOYSA-N
MW412.82 g/mol
LogP4.56
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 155963054) has the molecular formula C17H12ClF3N4OS and a molecular weight of 412.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID155963054
Molecular FormulaC17H12ClF3N4OS
Molecular Weight412.82 g/mol
Exact Mass412.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClF3N4OS/c18-11-3-7-13(8-4-11)27-12-5-1-10(2-6-12)15(26)22-9-14-23-16(25-24-14)17(19,20)21/h1-8H,9H2,(H,22,26)(H,23,24,25)
InChIKeyHTXWJNRYLIOERP-UHFFFAOYSA-N
XLogP4.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 3636188
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 86800226
2-cyclopentyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
CID 136532884
N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
CID 3358707
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 5136039
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
4-chloro-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide
CID 71534605
(5S,7R)-2-ethyl-5,7-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100238

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 155963054) is 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is O=C(NCc1nc(C(F)(F)F)n[nH]1)c1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is HTXWJNRYLIOERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4OS/c18-11-3-7-13(8-4-11)27-12-5-1-10(2-6-12)15(26)22-9-14-23-16(25-24-14)17(19,20)21/h1-8H,9H2,(H,22,26)(H,23,24,25).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 412.82 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 155963054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).