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

C9H11N5O2S — CID 106304523

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCCn1cnnc1CNc1nc(C(=O)O)cs1
InChIInChI=1S/C9H11N5O2S/c1-2-14-5-11-13-7(14)3-10-9-12-6(4-17-9)8(15)16/h4-5H,2-3H2,1H3,(H,10,12)(H,15,16)
InChIKeyIMKOLZHYDFSXCI-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.06
Rot. Bonds5

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

2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106304523) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106304523
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCCn1cnnc1CNc1nc(C(=O)O)cs1
InChIInChI=1S/C9H11N5O2S/c1-2-14-5-11-13-7(14)3-10-9-12-6(4-17-9)8(15)16/h4-5H,2-3H2,1H3,(H,10,12)(H,15,16)
InChIKeyIMKOLZHYDFSXCI-UHFFFAOYSA-N
XLogP1.06
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 106304523) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is CCn1cnnc1CNc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IMKOLZHYDFSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-2-14-5-11-13-7(14)3-10-9-12-6(4-17-9)8(15)16/h4-5H,2-3H2,1H3,(H,10,12)(H,15,16).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.29 g/mol, XLogP of 1.06, 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)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106304523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).