3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole

C10H16ClN3O — CID 63384915

IUPAC3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C10H16ClN3O/c1-7(2)9-12-13-10(11)14(9)8-3-5-15-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyYQGGRECIGKHWMW-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.41
Rot. Bonds2

About 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63384915) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63384915
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C10H16ClN3O/c1-7(2)9-12-13-10(11)14(9)8-3-5-15-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyYQGGRECIGKHWMW-UHFFFAOYSA-N
XLogP2.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-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-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole (CID 63384915) is 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1C1CCOCC1.
What is the InChIKey of 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is YQGGRECIGKHWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-7(2)9-12-13-10(11)14(9)8-3-5-15-6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 229.71 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63384915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).