5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole

C13H13FN6OS — CID 38851502

IUPAC5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)n1nnnc1SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN6OS/c1-8(2)20-13(16-18-19-20)22-7-11-15-12(21-17-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZJBYUVKSKRJUFY-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.74
Rot. Bonds5

About 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38851502) has the molecular formula C13H13FN6OS and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38851502
Molecular FormulaC13H13FN6OS
Molecular Weight320.35 g/mol
Exact Mass320.09
IUPAC Name5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)n1nnnc1SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN6OS/c1-8(2)20-13(16-18-19-20)22-7-11-15-12(21-17-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZJBYUVKSKRJUFY-UHFFFAOYSA-N
XLogP2.74
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 38851502) is 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)n1nnnc1SCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ZJBYUVKSKRJUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6OS/c1-8(2)20-13(16-18-19-20)22-7-11-15-12(21-17-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 320.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38851502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).