(1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate

C16H11F3N4O2S — CID 24501196

IUPAC(1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)26-13-8-6-11(7-9-13)15(24)25-10-14-20-21-22-23(14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyTYAXTZRKTZEVDR-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.63
Rot. Bonds5

About (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate

(1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate (PubChem CID 24501196) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate
PubChem CID24501196
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name(1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)26-13-8-6-11(7-9-13)15(24)25-10-14-20-21-22-23(14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyTYAXTZRKTZEVDR-UHFFFAOYSA-N
XLogP3.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate (CID 24501196) is (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate is O=C(OCc1nnnn1-c1ccccc1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is TYAXTZRKTZEVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c17-16(18,19)26-13-8-6-11(7-9-13)15(24)25-10-14-20-21-22-23(14)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
(1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 380.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 24501196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).