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

C19H16ClN5OS2 — CID 40973123

IUPAC2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C19H16ClN5OS2/c1-11(17-22-23-18(26-17)12-4-2-5-13(20)10-12)28-19-24-21-16(15-6-3-9-27-15)25(19)14-7-8-14/h2-6,9-11,14H,7-8H2,1H3/t11-/m0/s1
InChIKeyDEEDDRKXVUBATM-NSHDSACASA-N
MW429.96 g/mol
LogP5.90
Rot. Bonds6

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

2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole (PubChem CID 40973123) has the molecular formula C19H16ClN5OS2 and a molecular weight of 429.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
PubChem CID40973123
Molecular FormulaC19H16ClN5OS2
Molecular Weight429.96 g/mol
Exact Mass429.05
IUPAC Name2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C19H16ClN5OS2/c1-11(17-22-23-18(26-17)12-4-2-5-13(20)10-12)28-19-24-21-16(15-6-3-9-27-15)25(19)14-7-8-14/h2-6,9-11,14H,7-8H2,1H3/t11-/m0/s1
InChIKeyDEEDDRKXVUBATM-NSHDSACASA-N
XLogP5.90
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.96
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-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-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 25381986
2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9171034
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
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-(3-chlorophenyl)-5-[1-(1,3-thiazol-2-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 56792037
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
2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 41136677
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-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 60598267
2-(3-chlorophenyl)-5-[(1R)-1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 8799663
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 18199263
2-(3-chlorophenyl)-5-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3,4-oxadiazole
CID 46527762

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole (CID 40973123) is 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole is C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)c1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is DEEDDRKXVUBATM-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClN5OS2/c1-11(17-22-23-18(26-17)12-4-2-5-13(20)10-12)28-19-24-21-16(15-6-3-9-27-15)25(19)14-7-8-14/h2-6,9-11,14H,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 429.96 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[(1S)-1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 40973123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).