ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate

C26H24N4O4 — CID 58501894

IUPACethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Oc2ccccc2)nnn1C(=O)N(CC)c1ccccc1
InChIInChI=1S/C26H24N4O4/c1-3-29(19-13-7-5-8-14-19)26(32)30-24(25(31)33-4-2)23(27-28-30)21-17-11-12-18-22(21)34-20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3
InChIKeyGQPRQNJQXZWRMW-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.41
Rot. Bonds7

About ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate

ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate (PubChem CID 58501894) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate
PubChem CID58501894
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Nameethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Oc2ccccc2)nnn1C(=O)N(CC)c1ccccc1
InChIInChI=1S/C26H24N4O4/c1-3-29(19-13-7-5-8-14-19)26(32)30-24(25(31)33-4-2)23(27-28-30)21-17-11-12-18-22(21)34-20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3
InChIKeyGQPRQNJQXZWRMW-UHFFFAOYSA-N
XLogP5.41
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate (CID 58501894) is ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2Oc2ccccc2)nnn1C(=O)N(CC)c1ccccc1.
What is the InChIKey of ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate?
The InChIKey is GQPRQNJQXZWRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-3-29(19-13-7-5-8-14-19)26(32)30-24(25(31)33-4-2)23(27-28-30)21-17-11-12-18-22(21)34-20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate?
ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl(phenyl)carbamoyl]-5-(2-phenoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 58501894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).