N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C13H15ClN4OS — CID 2926988

IUPACN-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4OS/c1-3-11(20-13-17-15-8-18(13)2)12(19)16-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,16,19)
InChIKeyVJNGVOLKDPLITJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.98
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 2926988) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID2926988
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameN-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4OS/c1-3-11(20-13-17-15-8-18(13)2)12(19)16-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,16,19)
InChIKeyVJNGVOLKDPLITJ-UHFFFAOYSA-N
XLogP2.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.98
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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 2926988) is N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is VJNGVOLKDPLITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-3-11(20-13-17-15-8-18(13)2)12(19)16-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,16,19).
What are the key properties of N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 310.81 g/mol, XLogP of 2.98, 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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 2926988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).