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

C21H19ClFN5OS — CID 112773919

IUPAC2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)Cn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccccc1F
InChIInChI=1S/C21H19ClFN5OS/c1-13(2)11-28-19(15-8-4-6-10-17(15)23)25-27-21(28)30-12-18-24-26-20(29-18)14-7-3-5-9-16(14)22/h3-10,13H,11-12H2,1-2H3
InChIKeyFANRDHSUQFZBQD-UHFFFAOYSA-N
MW443.94 g/mol
LogP5.74
Rot. Bonds7

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

2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 112773919) has the molecular formula C21H19ClFN5OS and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID112773919
Molecular FormulaC21H19ClFN5OS
Molecular Weight443.94 g/mol
Exact Mass443.10
IUPAC Name2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)Cn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccccc1F
InChIInChI=1S/C21H19ClFN5OS/c1-13(2)11-28-19(15-8-4-6-10-17(15)23)25-27-21(28)30-12-18-24-26-20(29-18)14-7-3-5-9-16(14)22/h3-10,13H,11-12H2,1-2H3
InChIKeyFANRDHSUQFZBQD-UHFFFAOYSA-N
XLogP5.74
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 26235965
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 112797654
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18279377
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2651875
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 31991974
N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 92645326
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
1-cyclopropyl-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 86922258
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27930802
3-(2-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601584

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 112773919) is 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is CC(C)Cn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccccc1F.
What is the InChIKey of 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is FANRDHSUQFZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5OS/c1-13(2)11-28-19(15-8-4-6-10-17(15)23)25-27-21(28)30-12-18-24-26-20(29-18)14-7-3-5-9-16(14)22/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 443.94 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112773919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).