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

C20H21FN4O2S — CID 157173779

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid
SMILESCSc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2S/c1-13-10-15(19(26)27)11-17(22-13)4-3-5-18-23-24-20(28-2)25(18)12-14-6-8-16(21)9-7-14/h6-11H,3-5,12H2,1-2H3,(H,26,27)
InChIKeyLTXZLBUQQLGBGV-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.76
Rot. Bonds8

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

2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 157173779) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid
PubChem CID157173779
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid
SMILESCSc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2S/c1-13-10-15(19(26)27)11-17(22-13)4-3-5-18-23-24-20(28-2)25(18)12-14-6-8-16(21)9-7-14/h6-11H,3-5,12H2,1-2H3,(H,26,27)
InChIKeyLTXZLBUQQLGBGV-UHFFFAOYSA-N
XLogP3.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 121304484
CID 121304484
4-({[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
CID 1272977
4-[7-(Dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 44347078
2-[5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976377
4-[[4-(4-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 1150219
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-[6-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]pyridin-3-yl]benzoic acid
CID 18701313
2-[5-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]pyridin-2-yl]benzoic acid
CID 18701330

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid (CID 157173779) is 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid is CSc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is LTXZLBUQQLGBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13-10-15(19(26)27)11-17(22-13)4-3-5-18-23-24-20(28-2)25(18)12-14-6-8-16(21)9-7-14/h6-11H,3-5,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methyl]-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 157173779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).