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

C11H14N4O — CID 123967541

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol
SMILESCc1c(O)cccc1Nc1nnc(C)n1C
InChIInChI=1S/C11H14N4O/c1-7-9(5-4-6-10(7)16)12-11-14-13-8(2)15(11)3/h4-6,16H,1-3H3,(H,12,14)
InChIKeyAUHFHCRYOCCUBT-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.88
Rot. Bonds2

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol (PubChem CID 123967541) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol
PubChem CID123967541
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol
SMILESCc1c(O)cccc1Nc1nnc(C)n1C
InChIInChI=1S/C11H14N4O/c1-7-9(5-4-6-10(7)16)12-11-14-13-8(2)15(11)3/h4-6,16H,1-3H3,(H,12,14)
InChIKeyAUHFHCRYOCCUBT-UHFFFAOYSA-N
XLogP1.88
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol (CID 123967541) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol is Cc1c(O)cccc1Nc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol?
The InChIKey is AUHFHCRYOCCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-7-9(5-4-6-10(7)16)12-11-14-13-8(2)15(11)3/h4-6,16H,1-3H3,(H,12,14).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)amino]-2-methylphenol has a molecular weight of 218.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 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)amino]-2-methylphenol is sourced from PubChem (CID 123967541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).