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

C20H13FN6OS2 — CID 1250396

IUPAC5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESFc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H13FN6OS2/c21-14-3-5-15(6-4-14)27-19(13-7-9-22-10-8-13)24-25-20(27)30-12-17-23-18(26-28-17)16-2-1-11-29-16/h1-11H,12H2
InChIKeyHTJYHALJFVSQTD-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.87
Rot. Bonds6

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

5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 1250396) has the molecular formula C20H13FN6OS2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID1250396
Molecular FormulaC20H13FN6OS2
Molecular Weight436.50 g/mol
Exact Mass436.06
IUPAC Name5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESFc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H13FN6OS2/c21-14-3-5-15(6-4-14)27-19(13-7-9-22-10-8-13)24-25-20(27)30-12-17-23-18(26-28-17)16-2-1-11-29-16/h1-11H,12H2
InChIKeyHTJYHALJFVSQTD-UHFFFAOYSA-N
XLogP4.87
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1081370
4-({[4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
CID 11257049
5-({[5-benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(2-thienyl)-1,2,4-oxadiazole
CID 1249303
4-[4-(4-fluorophenyl)-5-({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-4H-1,2,4-triazol-3-yl]pyridine
CID 2231194
3-(4-Methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 4125870
5-({[5-benzyl-4-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 16013245
5-{[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 16013221
4-(4-Phenyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-yl)-pyridine
CID 648130
3-Phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007747
4-[4-(4-methylphenyl)-5-({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-4H-1,2,4-triazol-3-yl]pyridine
CID 1257226
3-Phenyl-5-[[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,4-oxadiazole
CID 1290684
4-[4-propyl-5-({[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-4H-1,2,4-triazol-3-yl]pyridine
CID 2226469

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 1250396) is 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is HTJYHALJFVSQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS2/c21-14-3-5-15(6-4-14)27-19(13-7-9-22-10-8-13)24-25-20(27)30-12-17-23-18(26-28-17)16-2-1-11-29-16/h1-11H,12H2.
What are the key properties of 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 436.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 1250396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).