2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole

C21H17ClFN5OS — CID 25381986

IUPAC2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H17ClFN5OS/c1-12(19-25-26-20(29-19)13-5-4-6-14(22)11-13)30-21-27-24-18(28(21)15-9-10-15)16-7-2-3-8-17(16)23/h2-8,11-12,15H,9-10H2,1H3/t12-/m0/s1
InChIKeyJJSQROYQVYRQGC-LBPRGKRZSA-N
MW441.92 g/mol
LogP5.98
Rot. Bonds6

About 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole (PubChem CID 25381986) has the molecular formula C21H17ClFN5OS and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
PubChem CID25381986
Molecular FormulaC21H17ClFN5OS
Molecular Weight441.92 g/mol
Exact Mass441.08
IUPAC Name2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H17ClFN5OS/c1-12(19-25-26-20(29-19)13-5-4-6-14(22)11-13)30-21-27-24-18(28(21)15-9-10-15)16-7-2-3-8-17(16)23/h2-8,11-12,15H,9-10H2,1H3/t12-/m0/s1
InChIKeyJJSQROYQVYRQGC-LBPRGKRZSA-N
XLogP5.98
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40973123
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9171034
2-(3-chlorophenyl)-5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40815082
2-[(1R)-1-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 30036829
5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 67070852
3-(3-fluorophenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8954429
2-(3-chlorophenyl)-5-[(1R)-1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 8799663
2-[(1R)-1-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7630065
2-[(1R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8631512
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382
2-[(1R)-1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7662644

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole (CID 25381986) is 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole is C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is JJSQROYQVYRQGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17ClFN5OS/c1-12(19-25-26-20(29-19)13-5-4-6-14(22)11-13)30-21-27-24-18(28(21)15-9-10-15)16-7-2-3-8-17(16)23/h2-8,11-12,15H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 441.92 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 25381986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).