N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H17ClN4OS — CID 55496149

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1ncn(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c1-13(14-7-9-15(19)10-8-14)21-17(24)11-25-18-20-12-23(22-18)16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3,(H,21,24)
InChIKeyZXFJEPLSPHOYHD-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.89
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55496149) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55496149
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1ncn(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c1-13(14-7-9-15(19)10-8-14)21-17(24)11-25-18-20-12-23(22-18)16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3,(H,21,24)
InChIKeyZXFJEPLSPHOYHD-UHFFFAOYSA-N
XLogP3.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylpropyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134423
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18291690
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294902
2-(4-chloroanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 9098999
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7415935
N-[1-(4-chlorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 78452790
methyl 2-chloro-5-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 3315835
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42903441
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978073
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 92538494

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55496149) is N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(NC(=O)CSc1ncn(-c2ccccc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZXFJEPLSPHOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-13(14-7-9-15(19)10-8-14)21-17(24)11-25-18-20-12-23(22-18)16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3,(H,21,24).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 372.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55496149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).