2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline

C9H9ClN4 — CID 84676485

IUPAC2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(Cl)nc1-c1ccccc1N
InChIInChI=1S/C9H9ClN4/c1-14-8(12-9(10)13-14)6-4-2-3-5-7(6)11/h2-5H,11H2,1H3
InChIKeyHSLMSFJLTMDZOQ-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.72
Rot. Bonds1

About 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline

2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 84676485) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID84676485
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(Cl)nc1-c1ccccc1N
InChIInChI=1S/C9H9ClN4/c1-14-8(12-9(10)13-14)6-4-2-3-5-7(6)11/h2-5H,11H2,1H3
InChIKeyHSLMSFJLTMDZOQ-UHFFFAOYSA-N
XLogP1.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.72
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

2-methyl-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline
CID 62947082
2-(1,5-dimethylpyrazol-4-yl)aniline
CID 66096169
3,5-bis(2-aminophenyl)-1,2,4-triazol-4-amine
CID 3818607
3-chloro-5-(2-methylphenyl)-1-phenyl-1,2,4-triazole
CID 30032708
2-(4-fluoro-1-methylbenzimidazol-2-yl)aniline
CID 60783997
3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 166843859
2-(5-fluoro-1-methylbenzimidazol-2-yl)aniline
CID 60783742
2-[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]aniline
CID 61352823
5-(2-aminophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135626424
5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62722189
[5-(2-bromophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82487227
3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)naphthalen-2-amine
CID 62720537

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline (CID 84676485) is 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline is Cn1nc(Cl)nc1-c1ccccc1N.
What is the InChIKey of 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is HSLMSFJLTMDZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-14-8(12-9(10)13-14)6-4-2-3-5-7(6)11/h2-5H,11H2,1H3.
What are the key properties of 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline?
2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 208.65 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 84676485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).