4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile

C11H8F3N5O — CID 66654364

IUPAC4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(C(F)(F)F)cc1-n1nnnc1CO
InChIInChI=1S/C11H8F3N5O/c1-6-2-7(4-15)8(11(12,13)14)3-9(6)19-10(5-20)16-17-18-19/h2-3,20H,5H2,1H3
InChIKeyBPKNPXUOYWFZIG-UHFFFAOYSA-N
MW283.21 g/mol
LogP1.35
Rot. Bonds2

About 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile

4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 66654364) has the molecular formula C11H8F3N5O and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID66654364
Molecular FormulaC11H8F3N5O
Molecular Weight283.21 g/mol
Exact Mass283.07
IUPAC Name4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(C(F)(F)F)cc1-n1nnnc1CO
InChIInChI=1S/C11H8F3N5O/c1-6-2-7(4-15)8(11(12,13)14)3-9(6)19-10(5-20)16-17-18-19/h2-3,20H,5H2,1H3
InChIKeyBPKNPXUOYWFZIG-UHFFFAOYSA-N
XLogP1.35
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile (CID 66654364) is 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile is Cc1cc(C#N)c(C(F)(F)F)cc1-n1nnnc1CO.
What is the InChIKey of 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is BPKNPXUOYWFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O/c1-6-2-7(4-15)8(11(12,13)14)3-9(6)19-10(5-20)16-17-18-19/h2-3,20H,5H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile?
4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 283.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)tetrazol-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).