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

C21H14ClN5OS2 — CID 2107095

IUPAC2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)cc1
InChIInChI=1S/C21H14ClN5OS2/c22-15-10-8-14(9-11-15)20-25-23-18(28-20)13-30-21-26-24-19(17-7-4-12-29-17)27(21)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyBRGGOAOIMZZNAU-UHFFFAOYSA-N
MW451.96 g/mol
LogP5.99
Rot. Bonds6

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

2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2107095) has the molecular formula C21H14ClN5OS2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2107095
Molecular FormulaC21H14ClN5OS2
Molecular Weight451.96 g/mol
Exact Mass451.03
IUPAC Name2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)cc1
InChIInChI=1S/C21H14ClN5OS2/c22-15-10-8-14(9-11-15)20-25-23-18(28-20)13-30-21-26-24-19(17-7-4-12-29-17)27(21)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyBRGGOAOIMZZNAU-UHFFFAOYSA-N
XLogP5.99
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 112779990
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16513901
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
CID 1198537
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2651875
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 2107095) is 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is BRGGOAOIMZZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5OS2/c22-15-10-8-14(9-11-15)20-25-23-18(28-20)13-30-21-26-24-19(17-7-4-12-29-17)27(21)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 451.96 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2107095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).