2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid

C9H10N4O2S — CID 107461617

IUPAC2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
SMILESCc1nc(Cn2cc(CC(=O)O)nn2)cs1
InChIInChI=1S/C9H10N4O2S/c1-6-10-8(5-16-6)4-13-3-7(11-12-13)2-9(14)15/h3,5H,2,4H2,1H3,(H,14,15)
InChIKeyNKVNZOSHTQPQTP-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.72
Rot. Bonds4

About 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid

2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461617) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461617
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
SMILESCc1nc(Cn2cc(CC(=O)O)nn2)cs1
InChIInChI=1S/C9H10N4O2S/c1-6-10-8(5-16-6)4-13-3-7(11-12-13)2-9(14)15/h3,5H,2,4H2,1H3,(H,14,15)
InChIKeyNKVNZOSHTQPQTP-UHFFFAOYSA-N
XLogP0.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
CID 166248045
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116642059
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193055
N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193207
2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461850
2-methyl-4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]-1,3-thiazole
CID 146135445
2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461851
2-[1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]triazol-4-yl]acetic acid
CID 107461681
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107460976

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid (CID 107461617) is 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid is Cc1nc(Cn2cc(CC(=O)O)nn2)cs1.
What is the InChIKey of 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is NKVNZOSHTQPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-6-10-8(5-16-6)4-13-3-7(11-12-13)2-9(14)15/h3,5H,2,4H2,1H3,(H,14,15).
What are the key properties of 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 238.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).