5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid

C10H8FN3O3 — CID 175155367

IUPAC5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C(O)c2ccccc2F)n1
InChIInChI=1S/C10H8FN3O3/c11-6-4-2-1-3-5(6)7(15)8-12-9(10(16)17)14-13-8/h1-4,7,15H,(H,16,17)(H,12,13,14)
InChIKeyRCGQHYUVZSCSKS-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.72
Rot. Bonds3

About 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid

5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 175155367) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID175155367
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C(O)c2ccccc2F)n1
InChIInChI=1S/C10H8FN3O3/c11-6-4-2-1-3-5(6)7(15)8-12-9(10(16)17)14-13-8/h1-4,7,15H,(H,16,17)(H,12,13,14)
InChIKeyRCGQHYUVZSCSKS-UHFFFAOYSA-N
XLogP0.72
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

alpha-Phenyl-1H-1,2,4-triazole-5-methanol
CID 3399691
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
CID 90345164
ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 55184919
Ethyl 3-(4-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381683
Ethyl 3-(2-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381778
Ethyl 5-(3-fluorobenzyl)-1H-1,2,4-triazole-3-carboxylate
CID 63381821
1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methanol
CID 65362708
ethyl 5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80126969
ethyl 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385230
ethyl 5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385234
ethyl 5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80391129
5-(2-fluorobenzyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 83411769

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid (CID 175155367) is 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(C(O)c2ccccc2F)n1.
What is the InChIKey of 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RCGQHYUVZSCSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c11-6-4-2-1-3-5(6)7(15)8-12-9(10(16)17)14-13-8/h1-4,7,15H,(H,16,17)(H,12,13,14).
What are the key properties of 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 237.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175155367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).