5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid

C7H9F2N3O3 — CID 102644503

IUPAC5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCCO)c1C(F)F
InChIInChI=1S/C7H9F2N3O3/c8-6(9)5-4(7(14)15)10-11-12(5)2-1-3-13/h6,13H,1-3H2,(H,14,15)
InChIKeyLLXMLZRIGADOBD-UHFFFAOYSA-N
MW221.16 g/mol
LogP0.30
Rot. Bonds5

About 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid (PubChem CID 102644503) has the molecular formula C7H9F2N3O3 and a molecular weight of 221.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
PubChem CID102644503
Molecular FormulaC7H9F2N3O3
Molecular Weight221.16 g/mol
Exact Mass221.06
IUPAC Name5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCCO)c1C(F)F
InChIInChI=1S/C7H9F2N3O3/c8-6(9)5-4(7(14)15)10-11-12(5)2-1-3-13/h6,13H,1-3H2,(H,14,15)
InChIKeyLLXMLZRIGADOBD-UHFFFAOYSA-N
XLogP0.30
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 102644529
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644567
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
CID 139367683
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid (CID 102644503) is 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCCO)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid?
The InChIKey is LLXMLZRIGADOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O3/c8-6(9)5-4(7(14)15)10-11-12(5)2-1-3-13/h6,13H,1-3H2,(H,14,15).
What are the key properties of 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid has a molecular weight of 221.16 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).