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

C15H18ClN3O — CID 106002947

IUPAC3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole
SMILESClc1nnc(-c2ccccc2)n1CCC1CCCCO1
InChIInChI=1S/C15H18ClN3O/c16-15-18-17-14(12-6-2-1-3-7-12)19(15)10-9-13-8-4-5-11-20-13/h1-3,6-7,13H,4-5,8-11H2
InChIKeyLLVFVRDQFHTOHS-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.56
Rot. Bonds4

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

3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole (PubChem CID 106002947) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole
PubChem CID106002947
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole
SMILESClc1nnc(-c2ccccc2)n1CCC1CCCCO1
InChIInChI=1S/C15H18ClN3O/c16-15-18-17-14(12-6-2-1-3-7-12)19(15)10-9-13-8-4-5-11-20-13/h1-3,6-7,13H,4-5,8-11H2
InChIKeyLLVFVRDQFHTOHS-UHFFFAOYSA-N
XLogP3.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-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

2-(4-chlorophenyl)-1-[2-(oxan-2-yl)ethyl]imidazole
CID 56865531
3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole
CID 63385644
1-[2-(oxolan-2-yl)ethyl]-4-phenylpyrazole
CID 119034768
2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole
CID 106004974
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
2-[2-[(2R)-oxolan-2-yl]ethyl]-5-(phenoxymethyl)tetrazole
CID 100668820
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
1-(oxolan-2-ylmethyl)-2,4,5-triphenylimidazole
CID 102110360
methyl 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3180942

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole (CID 106002947) is 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole is Clc1nnc(-c2ccccc2)n1CCC1CCCCO1.
What is the InChIKey of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole?
The InChIKey is LLVFVRDQFHTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-15-18-17-14(12-6-2-1-3-7-12)19(15)10-9-13-8-4-5-11-20-13/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole?
3-chloro-4-[2-(oxan-2-yl)ethyl]-5-phenyl-1,2,4-triazole has a molecular weight of 291.78 g/mol, XLogP of 3.56, 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-phenyl-1,2,4-triazole is sourced from PubChem (CID 106002947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).