N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide

C26H25ClN4O2S — CID 42746126

IUPACN-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C26H25ClN4O2S/c1-17-13-14-20(27)15-22(17)31-24(29-30-26(31)34-16-19-9-5-4-6-10-19)18(2)28-25(32)21-11-7-8-12-23(21)33-3/h4-15,18H,16H2,1-3H3,(H,28,32)
InChIKeyFXLOEBPOMUXXKS-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.02
Rot. Bonds8

About N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide

N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide (PubChem CID 42746126) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
PubChem CID42746126
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC NameN-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C26H25ClN4O2S/c1-17-13-14-20(27)15-22(17)31-24(29-30-26(31)34-16-19-9-5-4-6-10-19)18(2)28-25(32)21-11-7-8-12-23(21)33-3/h4-15,18H,16H2,1-3H3,(H,28,32)
InChIKeyFXLOEBPOMUXXKS-UHFFFAOYSA-N
XLogP6.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 42746155
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 5136951
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
CID 4241202
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
CID 3659722
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
CID 42746857
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
CID 42746848
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
CID 4309390
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
CID 5136955

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide (CID 42746126) is N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide?
The InChIKey is FXLOEBPOMUXXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-17-13-14-20(27)15-22(17)31-24(29-30-26(31)34-16-19-9-5-4-6-10-19)18(2)28-25(32)21-11-7-8-12-23(21)33-3/h4-15,18H,16H2,1-3H3,(H,28,32).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide?
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide has a molecular weight of 493.03 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 42746126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).