5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid

C7H9F2N3O4 — CID 102644452

IUPAC5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(O)CO)c1C(F)F
InChIInChI=1S/C7H9F2N3O4/c8-6(9)5-4(7(15)16)10-11-12(5)1-3(14)2-13/h3,6,13-14H,1-2H2,(H,15,16)
InChIKeyCKLJWPURHJTEIA-UHFFFAOYSA-N
MW237.16 g/mol
LogP-0.73
Rot. Bonds5

About 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid (PubChem CID 102644452) has the molecular formula C7H9F2N3O4 and a molecular weight of 237.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
PubChem CID102644452
Molecular FormulaC7H9F2N3O4
Molecular Weight237.16 g/mol
Exact Mass237.06
IUPAC Name5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(O)CO)c1C(F)F
InChIInChI=1S/C7H9F2N3O4/c8-6(9)5-4(7(15)16)10-11-12(5)1-3(14)2-13/h3,6,13-14H,1-2H2,(H,15,16)
InChIKeyCKLJWPURHJTEIA-UHFFFAOYSA-N
XLogP-0.73
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol
CID 82210232

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid (CID 102644452) is 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC(O)CO)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid?
The InChIKey is CKLJWPURHJTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O4/c8-6(9)5-4(7(15)16)10-11-12(5)1-3(14)2-13/h3,6,13-14H,1-2H2,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid has a molecular weight of 237.16 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).