5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine

C12H16N4O — CID 7139234

IUPAC5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(C)c(OCc2nc(N)n[nH]2)c1C
InChIInChI=1S/C12H16N4O/c1-7-4-5-8(2)11(9(7)3)17-6-10-14-12(13)16-15-10/h4-5H,6H2,1-3H3,(H3,13,14,15,16)
InChIKeyIUJRKECKKXSBLD-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.89
Rot. Bonds3

About 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine

5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 7139234) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID7139234
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(C)c(OCc2nc(N)n[nH]2)c1C
InChIInChI=1S/C12H16N4O/c1-7-4-5-8(2)11(9(7)3)17-6-10-14-12(13)16-15-10/h4-5H,6H2,1-3H3,(H3,13,14,15,16)
InChIKeyIUJRKECKKXSBLD-UHFFFAOYSA-N
XLogP1.89
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine (CID 7139234) is 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine is Cc1ccc(C)c(OCc2nc(N)n[nH]2)c1C.
What is the InChIKey of 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is IUJRKECKKXSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7-4-5-8(2)11(9(7)3)17-6-10-14-12(13)16-15-10/h4-5H,6H2,1-3H3,(H3,13,14,15,16).
What are the key properties of 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine?
5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 232.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 7139234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).