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

C22H16ClN5OS2 — CID 41136677

IUPAC2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C22H16ClN5OS2/c1-14(20-25-26-21(29-20)18-8-5-13-30-18)31-22-27-24-19(15-9-11-16(23)12-10-15)28(22)17-6-3-2-4-7-17/h2-14H,1H3/t14-/m0/s1
InChIKeyPABAGQYMUDLGKQ-AWEZNQCLSA-N
MW465.99 g/mol
LogP6.55
Rot. Bonds6

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

2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 41136677) has the molecular formula C22H16ClN5OS2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID41136677
Molecular FormulaC22H16ClN5OS2
Molecular Weight465.99 g/mol
Exact Mass465.05
IUPAC Name2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C22H16ClN5OS2/c1-14(20-25-26-21(29-20)18-8-5-13-30-18)31-22-27-24-19(15-9-11-16(23)12-10-15)28(22)17-6-3-2-4-7-17/h2-14H,1H3/t14-/m0/s1
InChIKeyPABAGQYMUDLGKQ-AWEZNQCLSA-N
XLogP6.55
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 41038627
1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 55392210
2-[1-(1,5-diphenylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18271549
4-[4-phenyl-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 27800031
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-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031889
2-[1-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 60602222
2-[1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46824444
2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 136773617
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095
3-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 7702702
5-[(1S)-1-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25349236

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is PABAGQYMUDLGKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H16ClN5OS2/c1-14(20-25-26-21(29-20)18-8-5-13-30-18)31-22-27-24-19(15-9-11-16(23)12-10-15)28(22)17-6-3-2-4-7-17/h2-14H,1H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 465.99 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 41136677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).