5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C5H3ClF3N3O4 — CID 162311801

IUPAC5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C3H2ClN3O2.C2HF3O2/c4-3-5-1(2(8)9)6-7-3;3-2(4,5)1(6)7/h(H,8,9)(H,5,6,7);(H,6,7)
InChIKeyXGVQVNVBEAGMJT-UHFFFAOYSA-N
MW261.54 g/mol
LogP0.79
Rot. Bonds1

About 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162311801) has the molecular formula C5H3ClF3N3O4 and a molecular weight of 261.54 g/mol. Its IUPAC name is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162311801
Molecular FormulaC5H3ClF3N3O4
Molecular Weight261.54 g/mol
Exact Mass260.98
IUPAC Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C3H2ClN3O2.C2HF3O2/c4-3-5-1(2(8)9)6-7-3;3-2(4,5)1(6)7/h(H,8,9)(H,5,6,7);(H,6,7)
InChIKeyXGVQVNVBEAGMJT-UHFFFAOYSA-N
XLogP0.79
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.54
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162311801) is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1n[nH]c(Cl)n1.
What is the InChIKey of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XGVQVNVBEAGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClN3O2.C2HF3O2/c4-3-5-1(2(8)9)6-7-3;3-2(4,5)1(6)7/h(H,8,9)(H,5,6,7);(H,6,7).
What are the key properties of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 261.54 g/mol, XLogP of 0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162311801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).