5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole

C17H14F2N4S — CID 60564047

IUPAC5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole
SMILESC=CCn1nnnc1SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H14F2N4S/c1-2-11-23-17(20-21-22-23)24-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h2-10,16H,1,11H2
InChIKeyXOYIDSBSQULFHB-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.02
Rot. Bonds6

About 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole

5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole (PubChem CID 60564047) has the molecular formula C17H14F2N4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole.

Molecular Properties

Compound Name5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole
PubChem CID60564047
Molecular FormulaC17H14F2N4S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole
SMILESC=CCn1nnnc1SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H14F2N4S/c1-2-11-23-17(20-21-22-23)24-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h2-10,16H,1,11H2
InChIKeyXOYIDSBSQULFHB-UHFFFAOYSA-N
XLogP4.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
5-(2-Fluoro-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 656320
1H-Tetrazole, 5,5'-(1,3-phenylenebis(methylenethio))bis(1-(2-propenyl)-
CID 618575
5-(Diphenylmethylthio)-1-methyl-1,2,3,4-tetraazole
CID 673947
3-[(1-Ethyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 17461896
2-[[1-(2,2,2-Trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 53563051
2-(5-(benzylthio)-1h-tetrazol-1-yl)-N,N-dimethylethanamine
CID 132426993
1-Phenethyl-5-[(1-phenylvinyl)thio]-1h-tetrazole
CID 132471380
5-[(3-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 3493418
1-methyl-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-tetrazole
CID 6466473
4-[(1-Ethyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17411325

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole?
The IUPAC name of 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole (CID 60564047) is 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole.
What is the SMILES notation for 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole?
The canonical SMILES for 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole is C=CCn1nnnc1SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole?
The InChIKey is XOYIDSBSQULFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4S/c1-2-11-23-17(20-21-22-23)24-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h2-10,16H,1,11H2.
What are the key properties of 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole?
5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole has a molecular weight of 344.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-fluorophenyl)methylsulfanyl]-1-prop-2-enyltetrazole is sourced from PubChem (CID 60564047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).