ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate

C11H14N4O2S — CID 83233778

IUPACethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1cnc(C)s1
InChIInChI=1S/C11H14N4O2S/c1-4-17-11(16)10-14-13-7(2)15(10)6-9-5-12-8(3)18-9/h5H,4,6H2,1-3H3
InChIKeyNTCZLVOLOCDCLE-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.58
Rot. Bonds4

About ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 83233778) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID83233778
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Nameethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1cnc(C)s1
InChIInChI=1S/C11H14N4O2S/c1-4-17-11(16)10-14-13-7(2)15(10)6-9-5-12-8(3)18-9/h5H,4,6H2,1-3H3
InChIKeyNTCZLVOLOCDCLE-UHFFFAOYSA-N
XLogP1.58
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 83233778) is ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1Cc1cnc(C)s1.
What is the InChIKey of ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is NTCZLVOLOCDCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-4-17-11(16)10-14-13-7(2)15(10)6-9-5-12-8(3)18-9/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 266.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).