ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate

C16H19N3O2 — CID 103106922

IUPACethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCc2ccccc2)c1C1CC1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)14-15(13-8-9-13)19(18-17-14)11-10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyPLRXLJOJVWGZDC-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.57
Rot. Bonds6

About ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate

ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate (PubChem CID 103106922) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
PubChem CID103106922
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCc2ccccc2)c1C1CC1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)14-15(13-8-9-13)19(18-17-14)11-10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyPLRXLJOJVWGZDC-UHFFFAOYSA-N
XLogP2.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate (CID 103106922) is ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCc2ccccc2)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate?
The InChIKey is PLRXLJOJVWGZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16(20)14-15(13-8-9-13)19(18-17-14)11-10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103106922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).