2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid

C19H19FN4O3 — CID 157127574

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CO)nc(CCCc2nncn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN4O3/c20-15-6-4-13(5-7-15)10-24-12-21-23-18(24)3-1-2-16-8-14(19(26)27)9-17(11-25)22-16/h4-9,12,25H,1-3,10-11H2,(H,26,27)
InChIKeyAIRLHDBDXGVEOM-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.23
Rot. Bonds8

About 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid

2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 157127574) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID157127574
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CO)nc(CCCc2nncn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN4O3/c20-15-6-4-13(5-7-15)10-24-12-21-23-18(24)3-1-2-16-8-14(19(26)27)9-17(11-25)22-16/h4-9,12,25H,1-3,10-11H2,(H,26,27)
InChIKeyAIRLHDBDXGVEOM-UHFFFAOYSA-N
XLogP2.23
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-([1,2,4]Triazolo[4,3-a]pyridin-5-yl)benzoic acid
CID 49792579
2-[5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976377
5-(3-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)isophthalic acid
CID 101544505
3-[4-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18700545
2-[4-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18700615
3-[4-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18700695
2-[6-[[5-(1-Fluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18700792
2-[6-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]pyridin-3-yl]benzoic acid
CID 18700854
2-[5-[[5-(1,1-Difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]pyridin-2-yl]benzoic acid
CID 18701104
2-[5-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]pyridin-2-yl]benzoic acid
CID 18701136
2-[4-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18701263
2-[6-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]pyridin-3-yl]benzoic acid
CID 18701313

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 157127574) is 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(CO)nc(CCCc2nncn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is AIRLHDBDXGVEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-15-6-4-13(5-7-15)10-24-12-21-23-18(24)3-1-2-16-8-14(19(26)27)9-17(11-25)22-16/h4-9,12,25H,1-3,10-11H2,(H,26,27).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 370.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 157127574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).