5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid

C10H8F2N4O2 — CID 60827521

IUPAC5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid
SMILESCCc1nnnn1-c1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C10H8F2N4O2/c1-2-9-13-14-15-16(9)8-3-5(10(17)18)6(11)4-7(8)12/h3-4H,2H2,1H3,(H,17,18)
InChIKeyWEZLILUGRJSCAN-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.20
Rot. Bonds3

About 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid

5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid (PubChem CID 60827521) has the molecular formula C10H8F2N4O2 and a molecular weight of 254.20 g/mol. Its IUPAC name is 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid
PubChem CID60827521
Molecular FormulaC10H8F2N4O2
Molecular Weight254.20 g/mol
Exact Mass254.06
IUPAC Name5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid
SMILESCCc1nnnn1-c1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C10H8F2N4O2/c1-2-9-13-14-15-16(9)8-3-5(10(17)18)6(11)4-7(8)12/h3-4H,2H2,1H3,(H,17,18)
InChIKeyWEZLILUGRJSCAN-UHFFFAOYSA-N
XLogP1.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(5-Methyl-1H-tetrazol-1-yl)benzoic acid
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3-(1H-tetrazol-1-yl)benzoic acid
CID 750220
2-[5-(4-methylphenyl)-1H-tetraazol-1-yl]benzoic acid
CID 902528
4-chloro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 43617239
3-(5-amino-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 122164480
2-(5-methyl-1H-tetrazol-1-yl)benzoic acid
CID 12524192
5-(5-Amino-1h-tetrazol-1-yl)-1,3-benzenedicarboxylic acid
CID 122573787
3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
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3-[5-cyclobutyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]benzoic acid
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CID 12019650

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid (CID 60827521) is 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid is CCc1nnnn1-c1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid?
The InChIKey is WEZLILUGRJSCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O2/c1-2-9-13-14-15-16(9)8-3-5(10(17)18)6(11)4-7(8)12/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid?
5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid has a molecular weight of 254.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 60827521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).