N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide

C14H12N6O — CID 62951042

IUPACN-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCn2cnc(C#N)n2)cc1
InChIInChI=1S/C14H12N6O/c15-8-11-3-5-12(6-4-11)18-14(21)2-1-7-20-10-17-13(9-16)19-20/h3-6,10H,1-2,7H2,(H,18,21)
InChIKeySJACQWSPWXKWSS-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.44
Rot. Bonds5

About N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide

N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide (PubChem CID 62951042) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide
PubChem CID62951042
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC NameN-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCn2cnc(C#N)n2)cc1
InChIInChI=1S/C14H12N6O/c15-8-11-3-5-12(6-4-11)18-14(21)2-1-7-20-10-17-13(9-16)19-20/h3-6,10H,1-2,7H2,(H,18,21)
InChIKeySJACQWSPWXKWSS-UHFFFAOYSA-N
XLogP1.44
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide (CID 62951042) is N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide is N#Cc1ccc(NC(=O)CCCn2cnc(C#N)n2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide?
The InChIKey is SJACQWSPWXKWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c15-8-11-3-5-12(6-4-11)18-14(21)2-1-7-20-10-17-13(9-16)19-20/h3-6,10H,1-2,7H2,(H,18,21).
What are the key properties of N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide?
N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide has a molecular weight of 280.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 62951042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).