1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C6H7F3N4O4 — CID 67838435

IUPAC1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1nnnc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6N4O2.C2HF3O2/c1-2-8-3(4(9)10)5-6-7-8;3-2(4,5)1(6)7/h2H2,1H3,(H,9,10);(H,6,7)
InChIKeyBYCNGBCPWQIBDV-UHFFFAOYSA-N
MW256.14 g/mol
LogP0.02
Rot. Bonds2

About 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67838435) has the molecular formula C6H7F3N4O4 and a molecular weight of 256.14 g/mol. Its IUPAC name is 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67838435
Molecular FormulaC6H7F3N4O4
Molecular Weight256.14 g/mol
Exact Mass256.04
IUPAC Name1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1nnnc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6N4O2.C2HF3O2/c1-2-8-3(4(9)10)5-6-7-8;3-2(4,5)1(6)7/h2H2,1H3,(H,9,10);(H,6,7)
InChIKeyBYCNGBCPWQIBDV-UHFFFAOYSA-N
XLogP0.02
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354570
1-ethyl-5-(1,1,2,2,2-pentafluoroethyl)tetrazole
CID 87664808
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208283
1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
2-amino-2-(1-ethyltetrazol-5-yl)acetic acid
CID 115013824
3-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681639
1-[1-(3,3-difluoropropyl)tetrazol-5-yl]ethanone
CID 84662391
1-sulfanyltetrazole-5-carboxylic acid
CID 138470335
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635

Frequently Asked Questions

What is the IUPAC name of 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67838435) is 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is CCn1nnnc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BYCNGBCPWQIBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2.C2HF3O2/c1-2-8-3(4(9)10)5-6-7-8;3-2(4,5)1(6)7/h2H2,1H3,(H,9,10);(H,6,7).
What are the key properties of 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 256.14 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67838435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).