2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C10H12N6O3S — CID 115460069

IUPAC2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNCc1cn(CC(=O)NCc2nc(C(=O)O)cs2)nn1
InChIInChI=1S/C10H12N6O3S/c11-1-6-3-16(15-14-6)4-8(17)12-2-9-13-7(5-20-9)10(18)19/h3,5H,1-2,4,11H2,(H,12,17)(H,18,19)
InChIKeySADFWTNOKUTVCR-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.79
Rot. Bonds6

About 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115460069) has the molecular formula C10H12N6O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115460069
Molecular FormulaC10H12N6O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNCc1cn(CC(=O)NCc2nc(C(=O)O)cs2)nn1
InChIInChI=1S/C10H12N6O3S/c11-1-6-3-16(15-14-6)4-8(17)12-2-9-13-7(5-20-9)10(18)19/h3,5H,1-2,4,11H2,(H,12,17)(H,18,19)
InChIKeySADFWTNOKUTVCR-UHFFFAOYSA-N
XLogP-0.79
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 ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic 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-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 113291685
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 113314102
2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 62053793
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
5-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]pyridine-2-carboxylic acid
CID 115460248
2-[4-(aminomethyl)triazol-1-yl]-N-(3-methylbut-2-enyl)acetamide
CID 106186838
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381665
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500024
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 115460069) is 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is NCc1cn(CC(=O)NCc2nc(C(=O)O)cs2)nn1.
What is the InChIKey of 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SADFWTNOKUTVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3S/c11-1-6-3-16(15-14-6)4-8(17)12-2-9-13-7(5-20-9)10(18)19/h3,5H,1-2,4,11H2,(H,12,17)(H,18,19).
What are the key properties of 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115460069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).