N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide

C25H23ClN4O2S — CID 5098795

IUPACN-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-32-21-13-9-18(10-14-21)22(15-23(31)27-16-17-5-3-2-4-6-17)33-25-28-24(29-30-25)19-7-11-20(26)12-8-19/h2-14,22H,15-16H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyMCZOVTKCVKVDIG-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.67
Rot. Bonds9

About N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide

N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 5098795) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide
PubChem CID5098795
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC NameN-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-32-21-13-9-18(10-14-21)22(15-23(31)27-16-17-5-3-2-4-6-17)33-25-28-24(29-30-25)19-7-11-20(26)12-8-19/h2-14,22H,15-16H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyMCZOVTKCVKVDIG-UHFFFAOYSA-N
XLogP5.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2085750
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2087587
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
N-benzyl-3-(3,4-dimethoxyphenyl)-3-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanamide
CID 12005963
1-(4-Chlorophenyl)-2-{[5-(4-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991478
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[(2-ethoxyphenyl)methyl]acetamide
CID 16030252
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2085918
N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4534298
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754
N-[(2-Ethoxyphenyl)methyl]-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 16030166
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 16030246

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide (CID 5098795) is N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is MCZOVTKCVKVDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-32-21-13-9-18(10-14-21)22(15-23(31)27-16-17-5-3-2-4-6-17)33-25-28-24(29-30-25)19-7-11-20(26)12-8-19/h2-14,22H,15-16H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide?
N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 479.01 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 5098795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).