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

C10H11ClN4 — CID 63723452

IUPAC3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2c(N)cccc2Cl)n1C
InChIInChI=1S/C10H11ClN4/c1-6-13-14-10(15(6)2)9-7(11)4-3-5-8(9)12/h3-5H,12H2,1-2H3
InChIKeyQXTIIXLASCXQNR-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.03
Rot. Bonds1

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

3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline (PubChem CID 63723452) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline
PubChem CID63723452
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2c(N)cccc2Cl)n1C
InChIInChI=1S/C10H11ClN4/c1-6-13-14-10(15(6)2)9-7(11)4-3-5-8(9)12/h3-5H,12H2,1-2H3
InChIKeyQXTIIXLASCXQNR-UHFFFAOYSA-N
XLogP2.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.03
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 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline (CID 63723452) is 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2c(N)cccc2Cl)n1C.
What is the InChIKey of 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is QXTIIXLASCXQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-6-13-14-10(15(6)2)9-7(11)4-3-5-8(9)12/h3-5H,12H2,1-2H3.
What are the key properties of 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline?
3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 222.68 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63723452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).