[1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate

C12H8F3N5O2 — CID 66654533

IUPAC[1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1nnnn1-c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N5O2/c1-7(21)22-6-11-17-18-19-20(11)10-3-8(5-16)2-9(4-10)12(13,14)15/h2-4H,6H2,1H3
InChIKeyHVPSNFDINRGZMI-UHFFFAOYSA-N
MW311.22 g/mol
LogP1.62
Rot. Bonds3

About [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate

[1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate (PubChem CID 66654533) has the molecular formula C12H8F3N5O2 and a molecular weight of 311.22 g/mol. Its IUPAC name is [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate
PubChem CID66654533
Molecular FormulaC12H8F3N5O2
Molecular Weight311.22 g/mol
Exact Mass311.06
IUPAC Name[1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1nnnn1-c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N5O2/c1-7(21)22-6-11-17-18-19-20(11)10-3-8(5-16)2-9(4-10)12(13,14)15/h2-4H,6H2,1H3
InChIKeyHVPSNFDINRGZMI-UHFFFAOYSA-N
XLogP1.62
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
The IUPAC name of [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate (CID 66654533) is [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate.
What is the SMILES notation for [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
The canonical SMILES for [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate is CC(=O)OCc1nnnn1-c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
The InChIKey is HVPSNFDINRGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2/c1-7(21)22-6-11-17-18-19-20(11)10-3-8(5-16)2-9(4-10)12(13,14)15/h2-4H,6H2,1H3.
What are the key properties of [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
[1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate has a molecular weight of 311.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-cyano-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate is sourced from PubChem (CID 66654533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).