4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile

C14H18N6O — CID 102655218

IUPAC4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(C(N)CCCCN)n[nH]c2=O)cc1
InChIInChI=1S/C14H18N6O/c15-8-2-1-3-12(17)13-18-19-14(21)20(13)11-6-4-10(9-16)5-7-11/h4-7,12H,1-3,8,15,17H2,(H,19,21)
InChIKeyPTHQLXLASGOAIG-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.56
Rot. Bonds6

About 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile

4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 102655218) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
PubChem CID102655218
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(C(N)CCCCN)n[nH]c2=O)cc1
InChIInChI=1S/C14H18N6O/c15-8-2-1-3-12(17)13-18-19-14(21)20(13)11-6-4-10(9-16)5-7-11/h4-7,12H,1-3,8,15,17H2,(H,19,21)
InChIKeyPTHQLXLASGOAIG-UHFFFAOYSA-N
XLogP0.56
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (CID 102655218) is 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is N#Cc1ccc(-n2c(C(N)CCCCN)n[nH]c2=O)cc1.
What is the InChIKey of 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is PTHQLXLASGOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c15-8-2-1-3-12(17)13-18-19-14(21)20(13)11-6-4-10(9-16)5-7-11/h4-7,12H,1-3,8,15,17H2,(H,19,21).
What are the key properties of 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 286.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 102655218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).