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

C14H15N5O3S — CID 120520631

IUPAC2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C14H15N5O3S/c20-13(21)5-11-7-23-4-3-18(11)14(22)10-1-2-12(16-6-10)19-9-15-8-17-19/h1-2,6,8-9,11H,3-5,7H2,(H,20,21)
InChIKeyAIVOCGJWIGJXAU-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.69
Rot. Bonds4

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

2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520631) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520631
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C14H15N5O3S/c20-13(21)5-11-7-23-4-3-18(11)14(22)10-1-2-12(16-6-10)19-9-15-8-17-19/h1-2,6,8-9,11H,3-5,7H2,(H,20,21)
InChIKeyAIVOCGJWIGJXAU-UHFFFAOYSA-N
XLogP0.69
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic 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

2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520635
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
1-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63031624
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-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
3-methyl-1-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529248
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(6-pyrazol-1-ylpyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520706
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-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid (CID 120520631) is 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(-n2cncn2)nc1.
What is the InChIKey of 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is AIVOCGJWIGJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c20-13(21)5-11-7-23-4-3-18(11)14(22)10-1-2-12(16-6-10)19-9-15-8-17-19/h1-2,6,8-9,11H,3-5,7H2,(H,20,21).
What are the key properties of 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 333.37 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).