ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate

C12H14N4O2 — CID 12699267

IUPACethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)10-11(13)16(15-14-10)9-6-4-8(2)5-7-9/h4-7H,3,13H2,1-2H3
InChIKeyQUXNMBICHGDMCV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.33
Rot. Bonds3

About ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate

ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate (PubChem CID 12699267) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate
PubChem CID12699267
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)10-11(13)16(15-14-10)9-6-4-8(2)5-7-9/h4-7H,3,13H2,1-2H3
InChIKeyQUXNMBICHGDMCV-UHFFFAOYSA-N
XLogP1.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate (CID 12699267) is ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(C)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate?
The InChIKey is QUXNMBICHGDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-18-12(17)10-11(13)16(15-14-10)9-6-4-8(2)5-7-9/h4-7H,3,13H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate?
ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 12699267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).