2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid

C14H16N4O3S — CID 119210810

IUPAC2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1nnc2ccc(C(=O)N3CCSCC3CC(=O)O)cn12
InChIInChI=1S/C14H16N4O3S/c1-9-15-16-12-3-2-10(7-18(9)12)14(21)17-4-5-22-8-11(17)6-13(19)20/h2-3,7,11H,4-6,8H2,1H3,(H,19,20)
InChIKeyQOXAQFPCCHOZFS-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.07
Rot. Bonds3

About 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210810) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210810
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1nnc2ccc(C(=O)N3CCSCC3CC(=O)O)cn12
InChIInChI=1S/C14H16N4O3S/c1-9-15-16-12-3-2-10(7-18(9)12)14(21)17-4-5-22-8-11(17)6-13(19)20/h2-3,7,11H,4-6,8H2,1H3,(H,19,20)
InChIKeyQOXAQFPCCHOZFS-UHFFFAOYSA-N
XLogP1.07
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-thiomorpholin-4-ylmethanone
CID 97211527
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211050
1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-4-carboxylic acid
CID 84614360
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520732
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210810) is 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid is Cc1nnc2ccc(C(=O)N3CCSCC3CC(=O)O)cn12.
What is the InChIKey of 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is QOXAQFPCCHOZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-15-16-12-3-2-10(7-18(9)12)14(21)17-4-5-22-8-11(17)6-13(19)20/h2-3,7,11H,4-6,8H2,1H3,(H,19,20).
What are the key properties of 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).