3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole

C20H20ClN3OS — CID 1241902

IUPAC3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SC[C@H]2CCCCO2)n1-c1ccccc1
InChIInChI=1S/C20H20ClN3OS/c21-18-12-5-4-11-17(18)19-22-23-20(24(19)15-8-2-1-3-9-15)26-14-16-10-6-7-13-25-16/h1-5,8-9,11-12,16H,6-7,10,13-14H2/t16-/m1/s1
InChIKeyYHJIRFSZIDYLQE-MRXNPFEDSA-N
MW385.92 g/mol
LogP5.25
Rot. Bonds5

About 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 1241902) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID1241902
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SC[C@H]2CCCCO2)n1-c1ccccc1
InChIInChI=1S/C20H20ClN3OS/c21-18-12-5-4-11-17(18)19-22-23-20(24(19)15-8-2-1-3-9-15)26-14-16-10-6-7-13-25-16/h1-5,8-9,11-12,16H,6-7,10,13-14H2/t16-/m1/s1
InChIKeyYHJIRFSZIDYLQE-MRXNPFEDSA-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

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Related Compounds

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-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
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
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 1241902) is 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole is Clc1ccccc1-c1nnc(SC[C@H]2CCCCO2)n1-c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is YHJIRFSZIDYLQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-18-12-5-4-11-17(18)19-22-23-20(24(19)15-8-2-1-3-9-15)26-14-16-10-6-7-13-25-16/h1-5,8-9,11-12,16H,6-7,10,13-14H2/t16-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-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-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).