ethyl 1-benzyl-5-phenyltriazole-4-carboxylate

C18H17N3O2 — CID 14927492

IUPACethyl 1-benzyl-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-18(22)16-17(15-11-7-4-8-12-15)21(20-19-16)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeySQMROEFKVXRCDT-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.17
Rot. Bonds5

About ethyl 1-benzyl-5-phenyltriazole-4-carboxylate

ethyl 1-benzyl-5-phenyltriazole-4-carboxylate (PubChem CID 14927492) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 1-benzyl-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-phenyltriazole-4-carboxylate
PubChem CID14927492
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 1-benzyl-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-18(22)16-17(15-11-7-4-8-12-15)21(20-19-16)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeySQMROEFKVXRCDT-UHFFFAOYSA-N
XLogP3.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-phenyltriazole-4-carboxylate (CID 14927492) is ethyl 1-benzyl-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-phenyltriazole-4-carboxylate?
The InChIKey is SQMROEFKVXRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-23-18(22)16-17(15-11-7-4-8-12-15)21(20-19-16)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-5-phenyltriazole-4-carboxylate?
ethyl 1-benzyl-5-phenyltriazole-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 14927492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).