5-chloro-2-methyl-4-(triazol-2-yl)aniline

C9H9ClN4 — CID 134610548

IUPAC5-chloro-2-methyl-4-(triazol-2-yl)aniline
SMILESCc1cc(-n2nccn2)c(Cl)cc1N
InChIInChI=1S/C9H9ClN4/c1-6-4-9(7(10)5-8(6)11)14-12-2-3-13-14/h2-5H,11H2,1H3
InChIKeyWGDNKYTURCDRHO-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.81
Rot. Bonds1

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

5-chloro-2-methyl-4-(triazol-2-yl)aniline (PubChem CID 134610548) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-(triazol-2-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-(triazol-2-yl)aniline
PubChem CID134610548
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-chloro-2-methyl-4-(triazol-2-yl)aniline
SMILESCc1cc(-n2nccn2)c(Cl)cc1N
InChIInChI=1S/C9H9ClN4/c1-6-4-9(7(10)5-8(6)11)14-12-2-3-13-14/h2-5H,11H2,1H3
InChIKeyWGDNKYTURCDRHO-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-(triazol-2-yl)aniline?
The IUPAC name of 5-chloro-2-methyl-4-(triazol-2-yl)aniline (CID 134610548) is 5-chloro-2-methyl-4-(triazol-2-yl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-(triazol-2-yl)aniline?
The canonical SMILES for 5-chloro-2-methyl-4-(triazol-2-yl)aniline is Cc1cc(-n2nccn2)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-methyl-4-(triazol-2-yl)aniline?
The InChIKey is WGDNKYTURCDRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-6-4-9(7(10)5-8(6)11)14-12-2-3-13-14/h2-5H,11H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-(triazol-2-yl)aniline?
5-chloro-2-methyl-4-(triazol-2-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 5-chloro-2-methyl-4-(triazol-2-yl)aniline is sourced from PubChem (CID 134610548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).