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

C21H22ClN3OS — CID 5228788

IUPAC4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SCC2CCCCO2)n1Cc1ccccc1
InChIInChI=1S/C21H22ClN3OS/c22-19-12-5-4-11-18(19)20-23-24-21(27-15-17-10-6-7-13-26-17)25(20)14-16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2
InChIKeyINDXEMQVQNYLPK-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.31
Rot. Bonds6

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

4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 5228788) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID5228788
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SCC2CCCCO2)n1Cc1ccccc1
InChIInChI=1S/C21H22ClN3OS/c22-19-12-5-4-11-18(19)20-23-24-21(27-15-17-10-6-7-13-26-17)25(20)14-16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2
InChIKeyINDXEMQVQNYLPK-UHFFFAOYSA-N
XLogP5.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690448
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
CID 47124186

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 5228788) is 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole is Clc1ccccc1-c1nnc(SCC2CCCCO2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is INDXEMQVQNYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-19-12-5-4-11-18(19)20-23-24-21(27-15-17-10-6-7-13-26-17)25(20)14-16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2.
What are the key properties of 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 399.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 5228788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).