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

C11H12N4O3S2 — CID 120698719

IUPAC2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCSc1ccsc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H12N4O3S2/c1-19-8-2-3-20-10(8)11(18)12-4-7-5-15(14-13-7)6-9(16)17/h2-3,5H,4,6H2,1H3,(H,12,18)(H,16,17)
InChIKeyGUEZTSBUHPYMTB-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.08
Rot. Bonds6

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

2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698719) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698719
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCSc1ccsc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H12N4O3S2/c1-19-8-2-3-20-10(8)11(18)12-4-7-5-15(14-13-7)6-9(16)17/h2-3,5H,4,6H2,1H3,(H,12,18)(H,16,17)
InChIKeyGUEZTSBUHPYMTB-UHFFFAOYSA-N
XLogP1.08
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698974
2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697871
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 120698719) is 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is CSc1ccsc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is GUEZTSBUHPYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-19-8-2-3-20-10(8)11(18)12-4-7-5-15(14-13-7)6-9(16)17/h2-3,5H,4,6H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 312.38 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).