1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid

C14H11FN4O2 — CID 97032727

IUPAC1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1nncn1-c1ccccc1F
InChIInChI=1S/C14H11FN4O2/c15-10-4-1-2-5-11(10)19-9-16-17-13(19)8-18-7-3-6-12(18)14(20)21/h1-7,9H,8H2,(H,20,21)
InChIKeyYNNBTXWLVAWXKT-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.95
Rot. Bonds4

About 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid

1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid (PubChem CID 97032727) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid
PubChem CID97032727
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1nncn1-c1ccccc1F
InChIInChI=1S/C14H11FN4O2/c15-10-4-1-2-5-11(10)19-9-16-17-13(19)8-18-7-3-6-12(18)14(20)21/h1-7,9H,8H2,(H,20,21)
InChIKeyYNNBTXWLVAWXKT-UHFFFAOYSA-N
XLogP1.95
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-Dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid
CID 9800025
6-(1H-imidazol-1-yl)pyridazine-3-carboxylic acid
CID 6416392
4-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxylic acid
CID 63650175
5-(1H-1,2,3,4-tetrazol-1-yl)pyridine-2-carboxylic acid
CID 81690411
1H-Pyrrole-2-carboxylic acid, 4-(3-hydroxy-1-oxo-3-(1H-1,2,4-triazol-3-yl)-2-propenyl)-1-(phenylmethyl)-
CID 5482419
5-(1H-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
CID 84662423
5-(1H-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid hydrochloride
CID 91662796
1-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994913
1-[4-[[5-Butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994974
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
3-(1,1-Difluoropropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426401
3-(1,1-Difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426445

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid (CID 97032727) is 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1nncn1-c1ccccc1F.
What is the InChIKey of 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is YNNBTXWLVAWXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c15-10-4-1-2-5-11(10)19-9-16-17-13(19)8-18-7-3-6-12(18)14(20)21/h1-7,9H,8H2,(H,20,21).
What are the key properties of 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid?
1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 286.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 97032727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).