3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole

C15H15FN6OS — CID 97021554

IUPAC3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole
SMILESC=CCn1nnnc1S[C@@H](C)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C15H15FN6OS/c1-3-8-22-15(18-20-21-22)24-10(2)14-17-13(19-23-14)9-11-4-6-12(16)7-5-11/h3-7,10H,1,8-9H2,2H3/t10-/m0/s1
InChIKeyCCOXSSCKOOHJLH-JTQLQIEISA-N
MW346.39 g/mol
LogP2.83
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole

3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole (PubChem CID 97021554) has the molecular formula C15H15FN6OS and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole
PubChem CID97021554
Molecular FormulaC15H15FN6OS
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole
SMILESC=CCn1nnnc1S[C@@H](C)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C15H15FN6OS/c1-3-8-22-15(18-20-21-22)24-10(2)14-17-13(19-23-14)9-11-4-6-12(16)7-5-11/h3-7,10H,1,8-9H2,2H3/t10-/m0/s1
InChIKeyCCOXSSCKOOHJLH-JTQLQIEISA-N
XLogP2.83
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole (CID 97021554) is 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole is C=CCn1nnnc1S[C@@H](C)c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is CCOXSSCKOOHJLH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15FN6OS/c1-3-8-22-15(18-20-21-22)24-10(2)14-17-13(19-23-14)9-11-4-6-12(16)7-5-11/h3-7,10H,1,8-9H2,2H3/t10-/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole?
3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 346.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[(1S)-1-(1-prop-2-enyltetrazol-5-yl)sulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97021554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).