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

C17H15ClN4OS — CID 2945348

IUPACN-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-12(16(23)20-14-9-7-13(18)8-10-14)24-17-19-11-22(21-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,20,23)
InChIKeyZYDXPUCKXSLBIC-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.04
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2945348) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2945348
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC NameN-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-12(16(23)20-14-9-7-13(18)8-10-14)24-17-19-11-22(21-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,20,23)
InChIKeyZYDXPUCKXSLBIC-UHFFFAOYSA-N
XLogP4.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2945348) is N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ZYDXPUCKXSLBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-12(16(23)20-14-9-7-13(18)8-10-14)24-17-19-11-22(21-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 358.85 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2945348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).