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

C9H12F3N3O2 — CID 64565121

IUPAC5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5(2)7-6(8(16)17)13-14-15(7)4-3-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyMHSVQLWUQMQZSC-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.05
Rot. Bonds4

About 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid

5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid (PubChem CID 64565121) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
PubChem CID64565121
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5(2)7-6(8(16)17)13-14-15(7)4-3-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyMHSVQLWUQMQZSC-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid (CID 64565121) is 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CCC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
The InChIKey is MHSVQLWUQMQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5(2)7-6(8(16)17)13-14-15(7)4-3-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid?
5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid has a molecular weight of 251.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 64565121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).