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

C11H14N4 — CID 115550785

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline
SMILESCc1nc(C)n(-c2c(C)cccc2N)n1
InChIInChI=1S/C11H14N4/c1-7-5-4-6-10(12)11(7)15-9(3)13-8(2)14-15/h4-6H,12H2,1-3H3
InChIKeySJRWDHLASQMUFR-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.77
Rot. Bonds1

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

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline (PubChem CID 115550785) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline
PubChem CID115550785
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline
SMILESCc1nc(C)n(-c2c(C)cccc2N)n1
InChIInChI=1S/C11H14N4/c1-7-5-4-6-10(12)11(7)15-9(3)13-8(2)14-15/h4-6H,12H2,1-3H3
InChIKeySJRWDHLASQMUFR-UHFFFAOYSA-N
XLogP1.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.77
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 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline (CID 115550785) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline is Cc1nc(C)n(-c2c(C)cccc2N)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline?
The InChIKey is SJRWDHLASQMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c1-7-5-4-6-10(12)11(7)15-9(3)13-8(2)14-15/h4-6H,12H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline has a molecular weight of 202.26 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline is sourced from PubChem (CID 115550785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).