3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile

C12H12N6O2 — CID 64531252

IUPAC3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O2/c13-7-9-3-4-10(11(6-9)18(19)20)14-5-1-2-12-15-8-16-17-12/h3-4,6,8,14H,1-2,5H2,(H,15,16,17)
InChIKeyKKDWPPUYKOZTPX-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.63
Rot. Bonds6

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

3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile (PubChem CID 64531252) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
PubChem CID64531252
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O2/c13-7-9-3-4-10(11(6-9)18(19)20)14-5-1-2-12-15-8-16-17-12/h3-4,6,8,14H,1-2,5H2,(H,15,16,17)
InChIKeyKKDWPPUYKOZTPX-UHFFFAOYSA-N
XLogP1.63
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile (CID 64531252) is 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile is N#Cc1ccc(NCCCc2ncn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
The InChIKey is KKDWPPUYKOZTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c13-7-9-3-4-10(11(6-9)18(19)20)14-5-1-2-12-15-8-16-17-12/h3-4,6,8,14H,1-2,5H2,(H,15,16,17).
What are the key properties of 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile is sourced from PubChem (CID 64531252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).