ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate

C10H10N6O2 — CID 10445721

IUPACethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc[nH]c2C#N)c1C
InChIInChI=1S/C10H10N6O2/c1-3-18-10(17)8-6(2)16(15-14-8)9-7(4-11)12-5-13-9/h5H,3H2,1-2H3,(H,12,13)
InChIKeyGQEVLDUTNZAHAJ-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.35
Rot. Bonds3

About ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate

ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate (PubChem CID 10445721) has the molecular formula C10H10N6O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate
PubChem CID10445721
Molecular FormulaC10H10N6O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc[nH]c2C#N)c1C
InChIInChI=1S/C10H10N6O2/c1-3-18-10(17)8-6(2)16(15-14-8)9-7(4-11)12-5-13-9/h5H,3H2,1-2H3,(H,12,13)
InChIKeyGQEVLDUTNZAHAJ-UHFFFAOYSA-N
XLogP0.35
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
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ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
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CID 157269829

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate (CID 10445721) is ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2nc[nH]c2C#N)c1C.
What is the InChIKey of ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate?
The InChIKey is GQEVLDUTNZAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2/c1-3-18-10(17)8-6(2)16(15-14-8)9-7(4-11)12-5-13-9/h5H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate?
ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate has a molecular weight of 246.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 10445721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).