ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate

C9H11N5O2S — CID 65198438

IUPACethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2snnc2C)n(C)n1
InChIInChI=1S/C9H11N5O2S/c1-4-16-9(15)7-10-8(14(3)12-7)6-5(2)11-13-17-6/h4H2,1-3H3
InChIKeyPNYFLQWZZZCRBV-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.82
Rot. Bonds3

About ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 65198438) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate
PubChem CID65198438
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Nameethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2snnc2C)n(C)n1
InChIInChI=1S/C9H11N5O2S/c1-4-16-9(15)7-10-8(14(3)12-7)6-5(2)11-13-17-6/h4H2,1-3H3
InChIKeyPNYFLQWZZZCRBV-UHFFFAOYSA-N
XLogP0.82
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate (CID 65198438) is ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2snnc2C)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is PNYFLQWZZZCRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-4-16-9(15)7-10-8(14(3)12-7)6-5(2)11-13-17-6/h4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 253.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 65198438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).