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

C13H13N3O2 — CID 117127914

IUPAC2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2n(n1)CCCC2
InChIInChI=1S/C13H13N3O2/c17-13(18)10-6-2-1-5-9(10)12-14-11-7-3-4-8-16(11)15-12/h1-2,5-6H,3-4,7-8H2,(H,17,18)
InChIKeyBHUXNCQHCJISNS-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.98
Rot. Bonds2

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

2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid (PubChem CID 117127914) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
PubChem CID117127914
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2n(n1)CCCC2
InChIInChI=1S/C13H13N3O2/c17-13(18)10-6-2-1-5-9(10)12-14-11-7-3-4-8-16(11)15-12/h1-2,5-6H,3-4,7-8H2,(H,17,18)
InChIKeyBHUXNCQHCJISNS-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117158379
4-(2-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66647245
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)aniline
CID 35395996
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117154570
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 116808545
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine
CID 117128388
methyl 2-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 82567972
2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
CID 56604542
2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 66976761
ethane;molecular hydrogen;1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethanone
CID 145225485

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid (CID 117127914) is 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid is O=C(O)c1ccccc1-c1nc2n(n1)CCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The InChIKey is BHUXNCQHCJISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)10-6-2-1-5-9(10)12-14-11-7-3-4-8-16(11)15-12/h1-2,5-6H,3-4,7-8H2,(H,17,18).
What are the key properties of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 117127914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).