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

C20H19ClFN3OS — CID 7149649

IUPAC3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESFc1ccccc1-n1c(SC[C@@H]2CCCCO2)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H19ClFN3OS/c21-16-9-2-1-8-15(16)19-23-24-20(27-13-14-7-5-6-12-26-14)25(19)18-11-4-3-10-17(18)22/h1-4,8-11,14H,5-7,12-13H2/t14-/m0/s1
InChIKeyIHQUKJSKQHKOLN-AWEZNQCLSA-N
MW403.91 g/mol
LogP5.39
Rot. Bonds5

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

3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 7149649) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID7149649
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESFc1ccccc1-n1c(SC[C@@H]2CCCCO2)nnc1-c1ccccc1Cl
InChIInChI=1S/C20H19ClFN3OS/c21-16-9-2-1-8-15(16)19-23-24-20(27-13-14-7-5-6-12-26-14)25(19)18-11-4-3-10-17(18)22/h1-4,8-11,14H,5-7,12-13H2/t14-/m0/s1
InChIKeyIHQUKJSKQHKOLN-AWEZNQCLSA-N
XLogP5.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.39
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
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
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
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690448
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (CID 7149649) is 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is Fc1ccccc1-n1c(SC[C@@H]2CCCCO2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is IHQUKJSKQHKOLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c21-16-9-2-1-8-15(16)19-23-24-20(27-13-14-7-5-6-12-26-14)25(19)18-11-4-3-10-17(18)22/h1-4,8-11,14H,5-7,12-13H2/t14-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 403.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7149649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).