5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile

C12H12ClN5 — CID 113412835

IUPAC5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCCn1ccnn1
InChIInChI=1S/C12H12ClN5/c13-11-2-3-12(10(8-11)9-14)15-4-1-6-18-7-5-16-17-18/h2-3,5,7-8,15H,1,4,6H2
InChIKeyLHFQUJOKTDJVAJ-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.31
Rot. Bonds5

About 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile

5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile (PubChem CID 113412835) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
PubChem CID113412835
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCCn1ccnn1
InChIInChI=1S/C12H12ClN5/c13-11-2-3-12(10(8-11)9-14)15-4-1-6-18-7-5-16-17-18/h2-3,5,7-8,15H,1,4,6H2
InChIKeyLHFQUJOKTDJVAJ-UHFFFAOYSA-N
XLogP2.31
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
CID 86890516
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
1-(4-chloro-2-cyanophenyl)-4-methyl-N-[2-(triazol-1-yl)ethyl]piperidine-4-carboxamide
CID 155946711
3-bromo-N-[3-(triazol-1-yl)propyl]pyridin-4-amine
CID 104777254
5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
CID 133347600
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
CID 115306119

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile (CID 113412835) is 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile is N#Cc1cc(Cl)ccc1NCCCn1ccnn1.
What is the InChIKey of 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile?
The InChIKey is LHFQUJOKTDJVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c13-11-2-3-12(10(8-11)9-14)15-4-1-6-18-7-5-16-17-18/h2-3,5,7-8,15H,1,4,6H2.
What are the key properties of 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile?
5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile has a molecular weight of 261.72 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 113412835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).