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

C9H9ClN4 — CID 82512473

IUPAC4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline
SMILESCc1ncn(-c2cc(N)ccc2Cl)n1
InChIInChI=1S/C9H9ClN4/c1-6-12-5-14(13-6)9-4-7(11)2-3-8(9)10/h2-5H,11H2,1H3
InChIKeyNNYQVYWAXHAHHW-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.81
Rot. Bonds1

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

4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline (PubChem CID 82512473) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline
PubChem CID82512473
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline
SMILESCc1ncn(-c2cc(N)ccc2Cl)n1
InChIInChI=1S/C9H9ClN4/c1-6-12-5-14(13-6)9-4-7(11)2-3-8(9)10/h2-5H,11H2,1H3
InChIKeyNNYQVYWAXHAHHW-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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

4-methyl-3-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 82512204
3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 59577818
2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 82512472
2-amino-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethanol;hydrochloride
CID 138732917
1-(4-bromo-2-chlorophenyl)-3-methyl-1,2,4-triazole
CID 150398834
3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 166607590
3,4-dichloroaniline
CID 7257
2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
CID 103429554
1-(2-chloro-5-methylphenyl)-4-methylpyrazol-3-amine
CID 107627899
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
CID 62351582
[1-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 83825049
3,5-dichloro-4-(3-methylpyrazol-1-yl)aniline
CID 106890917

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline (CID 82512473) is 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline is Cc1ncn(-c2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline?
The InChIKey is NNYQVYWAXHAHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-6-12-5-14(13-6)9-4-7(11)2-3-8(9)10/h2-5H,11H2,1H3.
What are the key properties of 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline?
4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline has a molecular weight of 208.65 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 82512473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).