1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid

C10H12N6O3S — CID 107500024

IUPAC1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid
SMILESNCc1nc(C(=O)NCCn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C10H12N6O3S/c11-3-8-13-7(5-20-8)9(17)12-1-2-16-4-6(10(18)19)14-15-16/h4-5H,1-3,11H2,(H,12,17)(H,18,19)
InChIKeyAAOIKILQPQOECS-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.68
Rot. Bonds6

About 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid

1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid (PubChem CID 107500024) has the molecular formula C10H12N6O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid
PubChem CID107500024
Molecular FormulaC10H12N6O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid
SMILESNCc1nc(C(=O)NCCn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C10H12N6O3S/c11-3-8-13-7(5-20-8)9(17)12-1-2-16-4-6(10(18)19)14-15-16/h4-5H,1-3,11H2,(H,12,17)(H,18,19)
InChIKeyAAOIKILQPQOECS-UHFFFAOYSA-N
XLogP-0.68
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(aminomethyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 114130714
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
2-(aminomethyl)-N-(2-imidazol-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 66376914
2-(aminomethyl)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 83109262
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
CID 107500147
1-[2-[(2,3-dihydroxybenzoyl)amino]ethyl]triazole-4-carboxylic acid
CID 114343389
2-(2-aminoethyl)-N-(2-pyrazol-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 66388753
ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 26411483
2-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119763190
2-(aminomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 66377889
1-[2-[(4-amino-3-methylbutanoyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500135

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid (CID 107500024) is 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid is NCc1nc(C(=O)NCCn2cc(C(=O)O)nn2)cs1.
What is the InChIKey of 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is AAOIKILQPQOECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3S/c11-3-8-13-7(5-20-8)9(17)12-1-2-16-4-6(10(18)19)14-15-16/h4-5H,1-3,11H2,(H,12,17)(H,18,19).
What are the key properties of 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid?
1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107500024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).