3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

C20H20ClN3OS — CID 3330077

IUPAC3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCC3CCCCO3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H20ClN3OS/c21-16-11-9-15(10-12-16)19-22-23-20(24(19)17-6-2-1-3-7-17)26-14-18-8-4-5-13-25-18/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeyHWTAPYQHFVYCNR-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.25
Rot. Bonds5

About 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 3330077) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID3330077
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCC3CCCCO3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H20ClN3OS/c21-16-11-9-15(10-12-16)19-22-23-20(24(19)17-6-2-1-3-7-17)26-14-18-8-4-5-13-25-18/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeyHWTAPYQHFVYCNR-UHFFFAOYSA-N
XLogP5.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-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

3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 2039668
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 42966719
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (CID 3330077) is 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is Clc1ccc(-c2nnc(SCC3CCCCO3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is HWTAPYQHFVYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-16-11-9-15(10-12-16)19-22-23-20(24(19)17-6-2-1-3-7-17)26-14-18-8-4-5-13-25-18/h1-3,6-7,9-12,18H,4-5,8,13-14H2.
What are the key properties of 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 385.92 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3330077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).