4-chloro-2-(1,2,4-triazol-1-yl)aniline

C8H7ClN4 — CID 84665790

IUPAC4-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C8H7ClN4/c9-6-1-2-7(10)8(3-6)13-5-11-4-12-13/h1-5H,10H2
InChIKeyTWIYGNQDNOHWJN-UHFFFAOYSA-N
MW194.63 g/mol
LogP1.50
Rot. Bonds1

About 4-chloro-2-(1,2,4-triazol-1-yl)aniline

4-chloro-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 84665790) has the molecular formula C8H7ClN4 and a molecular weight of 194.63 g/mol. Its IUPAC name is 4-chloro-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1,2,4-triazol-1-yl)aniline
PubChem CID84665790
Molecular FormulaC8H7ClN4
Molecular Weight194.63 g/mol
Exact Mass194.04
IUPAC Name4-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C8H7ClN4/c9-6-1-2-7(10)8(3-6)13-5-11-4-12-13/h1-5H,10H2
InChIKeyTWIYGNQDNOHWJN-UHFFFAOYSA-N
XLogP1.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-1H-tetrazole
CID 270006
2-(2,3-dichlorophenyl)-N-phenyl-1,2,4-triazol-3-amine
CID 44453893
2-(1H-1,2,4-triazol-1-yl)aniline
CID 10749486
1-[5-Chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(2-fluorophenyl)urea
CID 9535399
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopropanecarboxamide
CID 24687527
N-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766468
N-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766488
3-chloro-4-(1H-1,2,4-triazol-1-yl)aniline
CID 16394866
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-fluorobenzenesulfonamide
CID 9184317
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 9533833
2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 16776053
5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
CID 5019940

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 4-chloro-2-(1,2,4-triazol-1-yl)aniline (CID 84665790) is 4-chloro-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 4-chloro-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 4-chloro-2-(1,2,4-triazol-1-yl)aniline is Nc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of 4-chloro-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is TWIYGNQDNOHWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4/c9-6-1-2-7(10)8(3-6)13-5-11-4-12-13/h1-5H,10H2.
What are the key properties of 4-chloro-2-(1,2,4-triazol-1-yl)aniline?
4-chloro-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 194.63 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 84665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).