2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid

C14H14FN3O2S — CID 107076507

IUPAC2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCc2nnc3n2CCCC3)ccc1F
InChIInChI=1S/C14H14FN3O2S/c15-11-5-4-9(7-10(11)14(19)20)21-8-13-17-16-12-3-1-2-6-18(12)13/h4-5,7H,1-3,6,8H2,(H,19,20)
InChIKeyQYPWXJYCAFGYAH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.74
Rot. Bonds4

About 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid

2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid (PubChem CID 107076507) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
PubChem CID107076507
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCc2nnc3n2CCCC3)ccc1F
InChIInChI=1S/C14H14FN3O2S/c15-11-5-4-9(7-10(11)14(19)20)21-8-13-17-16-12-3-1-2-6-18(12)13/h4-5,7H,1-3,6,8H2,(H,19,20)
InChIKeyQYPWXJYCAFGYAH-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid with MolForge

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Related Compounds

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
CID 107078752
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078029
N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 107078766
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078031
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107077985
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078044
5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
CID 171387342
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid (CID 107076507) is 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid is O=C(O)c1cc(SCc2nnc3n2CCCC3)ccc1F.
What is the InChIKey of 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid?
The InChIKey is QYPWXJYCAFGYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c15-11-5-4-9(7-10(11)14(19)20)21-8-13-17-16-12-3-1-2-6-18(12)13/h4-5,7H,1-3,6,8H2,(H,19,20).
What are the key properties of 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid?
2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 107076507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).