2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid

C21H23FN4O4 — CID 146930896

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCC(O)c1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O4/c1-13(28)20-25-24-19(26(20)11-14-5-7-16(22)8-6-14)4-2-3-17-9-15(21(29)30)10-18(12-27)23-17/h5-10,13,27-28H,2-4,11-12H2,1H3,(H,29,30)
InChIKeyAEZNPQDGRPKKET-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.28
Rot. Bonds9

About 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid

2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 146930896) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID146930896
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCC(O)c1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O4/c1-13(28)20-25-24-19(26(20)11-14-5-7-16(22)8-6-14)4-2-3-17-9-15(21(29)30)10-18(12-27)23-17/h5-10,13,27-28H,2-4,11-12H2,1H3,(H,29,30)
InChIKeyAEZNPQDGRPKKET-UHFFFAOYSA-N
XLogP2.28
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid with MolForge

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Related Compounds

(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 177370984
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
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-[5-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]pyridin-2-yl]benzoic acid
CID 18701330
5-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid
CID 18956512
3-[4-[[2-Butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19383194
2-[5-[[3-(1,1-Difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]pyridin-2-yl]benzoic acid
CID 19976496
2-[5-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]pyridin-2-yl]benzoic acid
CID 19976591
2-[5-[[3-(1,1-Difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]pyridin-2-yl]benzoic acid
CID 19976819
Methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
CID 118905503

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 146930896) is 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-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]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is CC(O)c1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is AEZNPQDGRPKKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-13(28)20-25-24-19(26(20)11-14-5-7-16(22)8-6-14)4-2-3-17-9-15(21(29)30)10-18(12-27)23-17/h5-10,13,27-28H,2-4,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 146930896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).