2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C19H19ClN4OS — CID 46821125

IUPAC2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C19H19ClN4OS/c1-13(14-4-6-15(7-5-14)24-12-21-11-22-24)23(2)19(25)17-10-16(26-3)8-9-18(17)20/h4-13H,1-3H3
InChIKeyIQRPNRMVAMSXKW-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.48
Rot. Bonds5

About 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 46821125) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID46821125
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C19H19ClN4OS/c1-13(14-4-6-15(7-5-14)24-12-21-11-22-24)23(2)19(25)17-10-16(26-3)8-9-18(17)20/h4-13H,1-3H3
InChIKeyIQRPNRMVAMSXKW-UHFFFAOYSA-N
XLogP4.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55686577
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 42953600
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
7-fluoro-N,2-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoline-3-carboxamide
CID 46667228
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 46821125) is 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is CSc1ccc(Cl)c(C(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is IQRPNRMVAMSXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13(14-4-6-15(7-5-14)24-12-21-11-22-24)23(2)19(25)17-10-16(26-3)8-9-18(17)20/h4-13H,1-3H3.
What are the key properties of 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 386.91 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 46821125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).