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

C22H25FN4O3 — CID 148794462

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCCc1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3/c1-2-4-20-25-26-21(27(20)13-15-7-9-17(23)10-8-15)6-3-5-18-11-16(22(29)30)12-19(14-28)24-18/h7-12,28H,2-6,13-14H2,1H3,(H,29,30)
InChIKeyOMVBYLOQNHPPTC-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.18
Rot. Bonds10

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

2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 148794462) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID148794462
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCCc1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3/c1-2-4-20-25-26-21(27(20)13-15-7-9-17(23)10-8-15)6-3-5-18-11-16(22(29)30)12-19(14-28)24-18/h7-12,28H,2-6,13-14H2,1H3,(H,29,30)
InChIKeyOMVBYLOQNHPPTC-UHFFFAOYSA-N
XLogP3.18
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[4-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18700545
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-[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
3-[4-[[5-(1,1-Difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18701317
3-[4-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18701321
2-[5-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]pyridin-2-yl]benzoic acid
CID 18701330
3-[4-[[5-(1,1-Difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701382

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 148794462) is 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-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-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is CCCc1nnc(CCCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is OMVBYLOQNHPPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-2-4-20-25-26-21(27(20)13-15-7-9-17(23)10-8-15)6-3-5-18-11-16(22(29)30)12-19(14-28)24-18/h7-12,28H,2-6,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[3-[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 3.18, 10 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]-5-propyl-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 148794462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).