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

C10H11N5O3S — CID 106303977

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCCn1cnnc1CNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c1-2-15-5-12-14-7(15)3-11-8(16)9-13-6(4-19-9)10(17)18/h4-5H,2-3H2,1H3,(H,11,16)(H,17,18)
InChIKeyIEYQVVGLICTBBA-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.38
Rot. Bonds5

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

2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106303977) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106303977
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCCn1cnnc1CNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c1-2-15-5-12-14-7(15)3-11-8(16)9-13-6(4-19-9)10(17)18/h4-5H,2-3H2,1H3,(H,11,16)(H,17,18)
InChIKeyIEYQVVGLICTBBA-UHFFFAOYSA-N
XLogP0.38
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47210781
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(methylamino)pyrazine-2-carboxamide
CID 106304126
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 106304155
2-(thiophen-2-ylmethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696608
2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696716
2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697328
2-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114180825
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
CID 119855022
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid (CID 106303977) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid is CCn1cnnc1CNC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IEYQVVGLICTBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-2-15-5-12-14-7(15)3-11-8(16)9-13-6(4-19-9)10(17)18/h4-5H,2-3H2,1H3,(H,11,16)(H,17,18).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106303977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).