2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C11H14N6O3S — CID 106283231

IUPAC2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC(C)c1nc(C(=O)O)cs1)c1ncn[nH]1
InChIInChI=1S/C11H14N6O3S/c1-5(8-12-4-13-17-8)14-11(20)15-6(2)9-16-7(3-21-9)10(18)19/h3-6H,1-2H3,(H,18,19)(H,12,13,17)(H2,14,15,20)
InChIKeyDGOZMAUKOZLNKV-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.08
Rot. Bonds5

About 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106283231) has the molecular formula C11H14N6O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106283231
Molecular FormulaC11H14N6O3S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC(C)c1nc(C(=O)O)cs1)c1ncn[nH]1
InChIInChI=1S/C11H14N6O3S/c1-5(8-12-4-13-17-8)14-11(20)15-6(2)9-16-7(3-21-9)10(18)19/h3-6H,1-2H3,(H,18,19)(H,12,13,17)(H2,14,15,20)
InChIKeyDGOZMAUKOZLNKV-UHFFFAOYSA-N
XLogP1.08
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375119
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-[1-(furan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374675
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-[(1-methylimidazol-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373388
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 106283231) is 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NC(C)c1nc(C(=O)O)cs1)c1ncn[nH]1.
What is the InChIKey of 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DGOZMAUKOZLNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S/c1-5(8-12-4-13-17-8)14-11(20)15-6(2)9-16-7(3-21-9)10(18)19/h3-6H,1-2H3,(H,18,19)(H,12,13,17)(H2,14,15,20).
What are the key properties of 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106283231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).