N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C19H20N4OS — CID 46658516

IUPACN-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-2-17(18(24)20-13-15-9-5-3-6-10-15)25-19-22-21-14-23(19)16-11-7-4-8-12-16/h3-12,14,17H,2,13H2,1H3,(H,20,24)
InChIKeyUJJHCXLMAKYPBE-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.45
Rot. Bonds7

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

N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 46658516) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID46658516
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-2-17(18(24)20-13-15-9-5-3-6-10-15)25-19-22-21-14-23(19)16-11-7-4-8-12-16/h3-12,14,17H,2,13H2,1H3,(H,20,24)
InChIKeyUJJHCXLMAKYPBE-UHFFFAOYSA-N
XLogP3.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46666590
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787157
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
CID 46683933
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
CID 40811077
N-benzyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458256
N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide
CID 46658757
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51319233
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837
N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide
CID 75868884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 46658516) is N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1nncn1-c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is UJJHCXLMAKYPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-2-17(18(24)20-13-15-9-5-3-6-10-15)25-19-22-21-14-23(19)16-11-7-4-8-12-16/h3-12,14,17H,2,13H2,1H3,(H,20,24).
What are the key properties of N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 352.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 46658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).