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

C13H12N6O3 — CID 2234407

IUPACN-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C13H12N6O3/c14-8-10-3-5-11(6-4-10)16-12(20)2-1-7-18-9-15-13(17-18)19(21)22/h3-6,9H,1-2,7H2,(H,16,20)
InChIKeyOPRPJLHXGZYEHH-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.48
Rot. Bonds6

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

N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 2234407) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID2234407
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC NameN-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C13H12N6O3/c14-8-10-3-5-11(6-4-10)16-12(20)2-1-7-18-9-15-13(17-18)19(21)22/h3-6,9H,1-2,7H2,(H,16,20)
InChIKeyOPRPJLHXGZYEHH-UHFFFAOYSA-N
XLogP1.48
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 2234407) is N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is N#Cc1ccc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is OPRPJLHXGZYEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c14-8-10-3-5-11(6-4-10)16-12(20)2-1-7-18-9-15-13(17-18)19(21)22/h3-6,9H,1-2,7H2,(H,16,20).
What are the key properties of N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 300.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 2234407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).