5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole

C24H19FN4O2S — CID 68977252

IUPAC5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole
SMILESCS(=O)(=O)c1ccc(Cn2nnc(-c3cccc(C#CCc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-32(30,31)23-14-10-20(11-15-23)17-29-27-24(26-28-29)21-7-3-6-19(16-21)5-2-4-18-8-12-22(25)13-9-18/h3,6-16H,4,17H2,1H3
InChIKeyXPFBVSMJHNEVHD-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.53
Rot. Bonds5

About 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole

5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole (PubChem CID 68977252) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole
PubChem CID68977252
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole
SMILESCS(=O)(=O)c1ccc(Cn2nnc(-c3cccc(C#CCc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-32(30,31)23-14-10-20(11-15-23)17-29-27-24(26-28-29)21-7-3-6-19(16-21)5-2-4-18-8-12-22(25)13-9-18/h3,6-16H,4,17H2,1H3
InChIKeyXPFBVSMJHNEVHD-UHFFFAOYSA-N
XLogP3.53
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole?
The IUPAC name of 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole (CID 68977252) is 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole?
The canonical SMILES for 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole is CS(=O)(=O)c1ccc(Cn2nnc(-c3cccc(C#CCc4ccc(F)cc4)c3)n2)cc1.
What is the InChIKey of 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole?
The InChIKey is XPFBVSMJHNEVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-32(30,31)23-14-10-20(11-15-23)17-29-27-24(26-28-29)21-7-3-6-19(16-21)5-2-4-18-8-12-22(25)13-9-18/h3,6-16H,4,17H2,1H3.
What are the key properties of 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole?
5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole has a molecular weight of 446.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole is sourced from PubChem (CID 68977252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).