2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C12H13N5O3S — CID 115457541

IUPAC2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCSc1ncccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H13N5O3S/c1-21-12-9(3-2-4-13-12)11(20)14-5-8-6-17(16-15-8)7-10(18)19/h2-4,6H,5,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyKOEGQNOGPWZGNE-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.41
Rot. Bonds6

About 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457541) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457541
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCSc1ncccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H13N5O3S/c1-21-12-9(3-2-4-13-12)11(20)14-5-8-6-17(16-15-8)7-10(18)19/h2-4,6H,5,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyKOEGQNOGPWZGNE-UHFFFAOYSA-N
XLogP0.41
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697871
2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698719
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698938

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 115457541) is 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid is CSc1ncccc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is KOEGQNOGPWZGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-21-12-9(3-2-4-13-12)11(20)14-5-8-6-17(16-15-8)7-10(18)19/h2-4,6H,5,7H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 307.34 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).