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

C10H13N5O2S — CID 66289868

IUPACethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(-c2sc(CN)nc2C)n1
InChIInChI=1S/C10H13N5O2S/c1-3-17-10(16)9-13-8(14-15-9)7-5(2)12-6(4-11)18-7/h3-4,11H2,1-2H3,(H,13,14,15)
InChIKeyXGVVXGOBFZQKSP-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.87
Rot. Bonds4

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

ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 66289868) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID66289868
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Nameethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(-c2sc(CN)nc2C)n1
InChIInChI=1S/C10H13N5O2S/c1-3-17-10(16)9-13-8(14-15-9)7-5(2)12-6(4-11)18-7/h3-4,11H2,1-2H3,(H,13,14,15)
InChIKeyXGVVXGOBFZQKSP-UHFFFAOYSA-N
XLogP0.87
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate (CID 66289868) is ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(-c2sc(CN)nc2C)n1.
What is the InChIKey of ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is XGVVXGOBFZQKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-3-17-10(16)9-13-8(14-15-9)7-5(2)12-6(4-11)18-7/h3-4,11H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 66289868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).