1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid

C6H6F3N3O2 — CID 175397084

IUPAC1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(CC(F)C(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c7-3(4(8)9)1-12-2-10-5(11-12)6(13)14/h2-4H,1H2,(H,13,14)
InChIKeyRBLKKPNCQPTDBY-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.58
Rot. Bonds4

About 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid

1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 175397084) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID175397084
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(CC(F)C(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c7-3(4(8)9)1-12-2-10-5(11-12)6(13)14/h2-4H,1H2,(H,13,14)
InChIKeyRBLKKPNCQPTDBY-UHFFFAOYSA-N
XLogP0.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 119031458
lithium 1-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 138040722
lithium(1+) 3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 169162817
2,2,2-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol
CID 135060558
(5-Amino-3-trifluoromethyl-[1,2,4]triazol-1-yl)-acetic acid
CID 3159632
2-[3-(methoxycarbonyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 81668029
2-Propyl-1,2,4-triazole-3-carboxylic acid
CID 89474935

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid (CID 175397084) is 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(CC(F)C(F)F)n1.
What is the InChIKey of 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RBLKKPNCQPTDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-3(4(8)9)1-12-2-10-5(11-12)6(13)14/h2-4H,1H2,(H,13,14).
What are the key properties of 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175397084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).