4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile

C12H12N6O2 — CID 106220576

IUPAC4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(-n2cc(CCCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O2/c13-5-1-2-10-8-17(16-15-10)11-4-3-9(7-14)6-12(11)18(19)20/h3-4,6,8H,1-2,5,13H2
InChIKeyCOBKKZBHMIAOTI-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.94
Rot. Bonds5

About 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile

4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile (PubChem CID 106220576) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
PubChem CID106220576
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(-n2cc(CCCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O2/c13-5-1-2-10-8-17(16-15-10)11-4-3-9(7-14)6-12(11)18(19)20/h3-4,6,8H,1-2,5,13H2
InChIKeyCOBKKZBHMIAOTI-UHFFFAOYSA-N
XLogP0.94
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.94
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 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile (CID 106220576) is 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(-n2cc(CCCN)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile?
The InChIKey is COBKKZBHMIAOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c13-5-1-2-10-8-17(16-15-10)11-4-3-9(7-14)6-12(11)18(19)20/h3-4,6,8H,1-2,5,13H2.
What are the key properties of 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile?
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile has a molecular weight of 272.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 106220576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).