N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide

C14H16N4O2 — CID 86790794

IUPACN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide
SMILESCc1nc(NC(=O)CCC(=O)c2ccccc2)n(C)n1
InChIInChI=1S/C14H16N4O2/c1-10-15-14(18(2)17-10)16-13(20)9-8-12(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16,17,20)
InChIKeyWWKDMXLMEMALRX-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.73
Rot. Bonds5

About N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide

N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide (PubChem CID 86790794) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide
PubChem CID86790794
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide
SMILESCc1nc(NC(=O)CCC(=O)c2ccccc2)n(C)n1
InChIInChI=1S/C14H16N4O2/c1-10-15-14(18(2)17-10)16-13(20)9-8-12(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16,17,20)
InChIKeyWWKDMXLMEMALRX-UHFFFAOYSA-N
XLogP1.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide?
The IUPAC name of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide (CID 86790794) is N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide is Cc1nc(NC(=O)CCC(=O)c2ccccc2)n(C)n1.
What is the InChIKey of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide?
The InChIKey is WWKDMXLMEMALRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-15-14(18(2)17-10)16-13(20)9-8-12(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16,17,20).
What are the key properties of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide?
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide has a molecular weight of 272.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 86790794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).