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

C12H20ClN3O — CID 106002945

IUPAC3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCC1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-9(2)11-14-15-12(13)16(11)7-6-10-5-3-4-8-17-10/h9-10H,3-8H2,1-2H3
InChIKeyVJVDNJMXBCUCLU-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.01
Rot. Bonds4

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

3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 106002945) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID106002945
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCC1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-9(2)11-14-15-12(13)16(11)7-6-10-5-3-4-8-17-10/h9-10H,3-8H2,1-2H3
InChIKeyVJVDNJMXBCUCLU-UHFFFAOYSA-N
XLogP3.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[2-(oxan-2-yl)ethyl]-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

Related Compounds

3-Tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 55185150
3-Chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole
CID 55259353
3-Chloro-5-ethyl-4-(oxan-4-yl)-1,2,4-triazole
CID 63384913
3-Chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole
CID 63384914
3-Chloro-4-(oxan-4-yl)-5-propan-2-yl-1,2,4-triazole
CID 63384915
3-Chloro-5-cyclopropyl-4-(oxan-4-yl)-1,2,4-triazole
CID 63384916
3-Tert-butyl-5-chloro-4-(oxan-4-yl)-1,2,4-triazole
CID 63384962
3-Chloro-5-methyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385645
3-Chloro-5-ethyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385647
3-Chloro-4-(oxan-2-ylmethyl)-5-propyl-1,2,4-triazole
CID 63385696
3-Chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
CID 63385697
3-Chloro-5-cyclopropyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385698

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole (CID 106002945) is 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1CCC1CCCCO1.
What is the InChIKey of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is VJVDNJMXBCUCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)11-14-15-12(13)16(11)7-6-10-5-3-4-8-17-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 106002945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).