[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine

C12H16N4O — CID 82475269

IUPAC[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(OCc2nc(CN)n(C)n2)cc1
InChIInChI=1S/C12H16N4O/c1-9-3-5-10(6-4-9)17-8-11-14-12(7-13)16(2)15-11/h3-6H,7-8,13H2,1-2H3
InChIKeyBSNLMSXDYLOXLY-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.16
Rot. Bonds4

About [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine

[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 82475269) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID82475269
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(OCc2nc(CN)n(C)n2)cc1
InChIInChI=1S/C12H16N4O/c1-9-3-5-10(6-4-9)17-8-11-14-12(7-13)16(2)15-11/h3-6H,7-8,13H2,1-2H3
InChIKeyBSNLMSXDYLOXLY-UHFFFAOYSA-N
XLogP1.16
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481637
[2-[(4-methylphenoxy)methyl]pyrimidin-5-yl]methanamine
CID 169243482
1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine
CID 62195674
2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 131920197
[5-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662791
3-[(4-methylphenoxy)methyl]-1,2,4-thiadiazol-5-amine
CID 131519657
2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 98017072
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine (CID 82475269) is [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine is Cc1ccc(OCc2nc(CN)n(C)n2)cc1.
What is the InChIKey of [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BSNLMSXDYLOXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9-3-5-10(6-4-9)17-8-11-14-12(7-13)16(2)15-11/h3-6H,7-8,13H2,1-2H3.
What are the key properties of [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine?
[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 232.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).