[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine

C13H18N4O — CID 112606037

IUPAC[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)OCc1nnc(CN)n1-c1ccccc1
InChIInChI=1S/C13H18N4O/c1-10(2)18-9-13-16-15-12(8-14)17(13)11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3
InChIKeyBZTINYVKZHCQBM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.65
Rot. Bonds5

About [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine

[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112606037) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112606037
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)OCc1nnc(CN)n1-c1ccccc1
InChIInChI=1S/C13H18N4O/c1-10(2)18-9-13-16-15-12(8-14)17(13)11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3
InChIKeyBZTINYVKZHCQBM-UHFFFAOYSA-N
XLogP1.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 112605985
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
[5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 112592729
[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943829
[2-(propan-2-yloxymethyl)phenyl]methanamine
CID 18070374
4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521462
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943836
[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875
2-methyl-4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 82013823
[5-(3-methylbutyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395785
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine (CID 112606037) is [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine is CC(C)OCc1nnc(CN)n1-c1ccccc1.
What is the InChIKey of [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BZTINYVKZHCQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(2)18-9-13-16-15-12(8-14)17(13)11-6-4-3-5-7-11/h3-7,10H,8-9,14H2,1-2H3.
What are the key properties of [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine?
[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 246.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112606037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).