ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate

C12H13N3O2 — CID 71304242

IUPACethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccc(C)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-8-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeySMHFRCKSQJFNKL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.75
Rot. Bonds3

About ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate

ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 71304242) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
PubChem CID71304242
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccc(C)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-8-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeySMHFRCKSQJFNKL-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
ethyl 4-[[1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
CID 24825050
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 144636542
3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate
CID 86782167
1-(4-methylphenyl)-N-prop-2-enyl-1,2,4-triazole-3-carboxamide
CID 42656771
ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90439626
ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
CID 90439624
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
ethyl 2-(4-methylphenyl)triazole-4-carboxylate
CID 23465197

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate (CID 71304242) is ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is SMHFRCKSQJFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-8-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 71304242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).