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

C9H9ClN4 — CID 62693888

IUPAC4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C9H9ClN4/c1-14-5-12-13-9(14)7-4-6(10)2-3-8(7)11/h2-5H,11H2,1H3
InChIKeyHEJDSMFWJWWNJQ-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.72
Rot. Bonds1

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

4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62693888) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID62693888
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C9H9ClN4/c1-14-5-12-13-9(14)7-4-6(10)2-3-8(7)11/h2-5H,11H2,1H3
InChIKeyHEJDSMFWJWWNJQ-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 62693888) is 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is HEJDSMFWJWWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-14-5-12-13-9(14)7-4-6(10)2-3-8(7)11/h2-5H,11H2,1H3.
What are the key properties of 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline?
4-chloro-2-(4-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 4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62693888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).