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

C12H16N4 — CID 91615188

IUPAC4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
SMILESCc1nc(C)n(Cc2ccc(N)c(C)c2)n1
InChIInChI=1S/C12H16N4/c1-8-6-11(4-5-12(8)13)7-16-10(3)14-9(2)15-16/h4-6H,7,13H2,1-3H3
InChIKeyISEWEUPNALJNST-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.83
Rot. Bonds2

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

4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline (PubChem CID 91615188) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
PubChem CID91615188
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
SMILESCc1nc(C)n(Cc2ccc(N)c(C)c2)n1
InChIInChI=1S/C12H16N4/c1-8-6-11(4-5-12(8)13)7-16-10(3)14-9(2)15-16/h4-6H,7,13H2,1-3H3
InChIKeyISEWEUPNALJNST-UHFFFAOYSA-N
XLogP1.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.83
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-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline?
The IUPAC name of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline (CID 91615188) is 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline?
The canonical SMILES for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline is Cc1nc(C)n(Cc2ccc(N)c(C)c2)n1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline?
The InChIKey is ISEWEUPNALJNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-8-6-11(4-5-12(8)13)7-16-10(3)14-9(2)15-16/h4-6H,7,13H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline?
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline has a molecular weight of 216.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline is sourced from PubChem (CID 91615188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).