3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol

C12H16N4O — CID 123797406

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol
SMILESCc1c(O)cccc1N(C)c1nnc(C)n1C
InChIInChI=1S/C12H16N4O/c1-8-10(6-5-7-11(8)17)16(4)12-14-13-9(2)15(12)3/h5-7,17H,1-4H3
InChIKeyXOURJINFPOQVFO-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.91
Rot. Bonds2

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol (PubChem CID 123797406) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol
PubChem CID123797406
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol
SMILESCc1c(O)cccc1N(C)c1nnc(C)n1C
InChIInChI=1S/C12H16N4O/c1-8-10(6-5-7-11(8)17)16(4)12-14-13-9(2)15(12)3/h5-7,17H,1-4H3
InChIKeyXOURJINFPOQVFO-UHFFFAOYSA-N
XLogP1.91
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol (CID 123797406) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol is Cc1c(O)cccc1N(C)c1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol?
The InChIKey is XOURJINFPOQVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-10(6-5-7-11(8)17)16(4)12-14-13-9(2)15(12)3/h5-7,17H,1-4H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol has a molecular weight of 232.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]-2-methylphenol is sourced from PubChem (CID 123797406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).