3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole

C13H15N3O — CID 50985593

IUPAC3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole
SMILESCc1cccc(OCc2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C13H15N3O/c1-9-3-2-4-11(7-9)17-8-12-14-13(16-15-12)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15,16)
InChIKeyJMXMVLJOFPVVBY-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.57
Rot. Bonds4

About 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole

3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole (PubChem CID 50985593) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole
PubChem CID50985593
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole
SMILESCc1cccc(OCc2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C13H15N3O/c1-9-3-2-4-11(7-9)17-8-12-14-13(16-15-12)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15,16)
InChIKeyJMXMVLJOFPVVBY-UHFFFAOYSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-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 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole (CID 50985593) is 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole is Cc1cccc(OCc2nc(C3CC3)n[nH]2)c1.
What is the InChIKey of 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is JMXMVLJOFPVVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-3-2-4-11(7-9)17-8-12-14-13(16-15-12)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15,16).
What are the key properties of 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 229.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50985593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).