N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C19H19ClN4OS — CID 1007997

IUPACN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H19ClN4OS/c1-13-5-3-4-6-16(13)18(25)21-11-17-22-23-19(24(17)2)26-12-14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyGSJYERXULQQKQW-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.00
Rot. Bonds6

About N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 1007997) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID1007997
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H19ClN4OS/c1-13-5-3-4-6-16(13)18(25)21-11-17-22-23-19(24(17)2)26-12-14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyGSJYERXULQQKQW-UHFFFAOYSA-N
XLogP4.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide with MolForge

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Related Compounds

2-methyl-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 5199950
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126065403
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068558
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4539605
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126070019
4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1156393
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 5234714
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 1007997) is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1nnc(SCc2ccc(Cl)cc2)n1C.
What is the InChIKey of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is GSJYERXULQQKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13-5-3-4-6-16(13)18(25)21-11-17-22-23-19(24(17)2)26-12-14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3,(H,21,25).
What are the key properties of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 386.91 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 1007997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).