5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid

C9H12F3N3O3 — CID 63899667

IUPAC5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-2-3-5-7(8(17)18)13-14-15(5)4-6(16)9(10,11)12/h6,16H,2-4H2,1H3,(H,17,18)
InChIKeySREYGONFBYJVJI-UHFFFAOYSA-N
MW267.21 g/mol
LogP0.85
Rot. Bonds5

About 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid

5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid (PubChem CID 63899667) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
PubChem CID63899667
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-2-3-5-7(8(17)18)13-14-15(5)4-6(16)9(10,11)12/h6,16H,2-4H2,1H3,(H,17,18)
InChIKeySREYGONFBYJVJI-UHFFFAOYSA-N
XLogP0.85
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
CID 63987610
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid
CID 106992945
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
CID 103106305
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid (CID 63899667) is 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC(O)C(F)(F)F.
What is the InChIKey of 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The InChIKey is SREYGONFBYJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-2-3-5-7(8(17)18)13-14-15(5)4-6(16)9(10,11)12/h6,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid has a molecular weight of 267.21 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 63899667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).