1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole

C9H15N3O — CID 141181282

IUPAC1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
SMILESCn1ncnc1CC1CCOCC1
InChIInChI=1S/C9H15N3O/c1-12-9(10-7-11-12)6-8-2-4-13-5-3-8/h7-8H,2-6H2,1H3
InChIKeyKDEVZFJYLNUUHV-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.78
Rot. Bonds2

About 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole

1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole (PubChem CID 141181282) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
PubChem CID141181282
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
SMILESCn1ncnc1CC1CCOCC1
InChIInChI=1S/C9H15N3O/c1-12-9(10-7-11-12)6-8-2-4-13-5-3-8/h7-8H,2-6H2,1H3
InChIKeyKDEVZFJYLNUUHV-UHFFFAOYSA-N
XLogP0.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole 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 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole (CID 141181282) is 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole is Cn1ncnc1CC1CCOCC1.
What is the InChIKey of 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole?
The InChIKey is KDEVZFJYLNUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-9(10-7-11-12)6-8-2-4-13-5-3-8/h7-8H,2-6H2,1H3.
What are the key properties of 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole?
1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 141181282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).