[1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate

C13H10F3N5O2 — CID 66655012

IUPAC[1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1nnnn1-c1ccc(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C13H10F3N5O2/c1-7-10(4-3-9(5-17)12(7)13(14,15)16)21-11(18-19-20-21)6-23-8(2)22/h3-4H,6H2,1-2H3
InChIKeyFDMMFEAHVIBGSW-UHFFFAOYSA-N
MW325.25 g/mol
LogP1.92
Rot. Bonds3

About [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate

[1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate (PubChem CID 66655012) has the molecular formula C13H10F3N5O2 and a molecular weight of 325.25 g/mol. Its IUPAC name is [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate
PubChem CID66655012
Molecular FormulaC13H10F3N5O2
Molecular Weight325.25 g/mol
Exact Mass325.08
IUPAC Name[1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1nnnn1-c1ccc(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C13H10F3N5O2/c1-7-10(4-3-9(5-17)12(7)13(14,15)16)21-11(18-19-20-21)6-23-8(2)22/h3-4H,6H2,1-2H3
InChIKeyFDMMFEAHVIBGSW-UHFFFAOYSA-N
XLogP1.92
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
The IUPAC name of [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate (CID 66655012) is [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate.
What is the SMILES notation for [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
The canonical SMILES for [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate is CC(=O)OCc1nnnn1-c1ccc(C#N)c(C(F)(F)F)c1C.
What is the InChIKey of [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
The InChIKey is FDMMFEAHVIBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2/c1-7-10(4-3-9(5-17)12(7)13(14,15)16)21-11(18-19-20-21)6-23-8(2)22/h3-4H,6H2,1-2H3.
What are the key properties of [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate?
[1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate has a molecular weight of 325.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl acetate is sourced from PubChem (CID 66655012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).