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

C10H6F3N5O — CID 66654755

IUPAC4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CO)cc1C(F)(F)F
InChIInChI=1S/C10H6F3N5O/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9(5-19)15-16-17-18/h1-3,19H,5H2
InChIKeyLFROJIXNCCSPET-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.05
Rot. Bonds2

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

4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 66654755) has the molecular formula C10H6F3N5O and a molecular weight of 269.19 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID66654755
Molecular FormulaC10H6F3N5O
Molecular Weight269.19 g/mol
Exact Mass269.05
IUPAC Name4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2nnnc2CO)cc1C(F)(F)F
InChIInChI=1S/C10H6F3N5O/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9(5-19)15-16-17-18/h1-3,19H,5H2
InChIKeyLFROJIXNCCSPET-UHFFFAOYSA-N
XLogP1.05
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.05
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]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 66654755) is 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2nnnc2CO)cc1C(F)(F)F.
What is the InChIKey of 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LFROJIXNCCSPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9(5-19)15-16-17-18/h1-3,19H,5H2.
What are the key properties of 4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(hydroxymethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 269.19 g/mol, XLogP of 1.05, 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]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66654755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).