ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate

C15H15N3O4 — CID 169400764

IUPACethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)C2CC2)cc1
InChIInChI=1S/C15H15N3O4/c1-2-21-15(20)13-12(16-18-17-13)9-5-7-11(8-6-9)22-14(19)10-3-4-10/h5-8,10H,2-4H2,1H3,(H,16,17,18)
InChIKeyBPQVFUJEBGGTPR-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.96
Rot. Bonds5

About ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400764) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400764
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)C2CC2)cc1
InChIInChI=1S/C15H15N3O4/c1-2-21-15(20)13-12(16-18-17-13)9-5-7-11(8-6-9)22-14(19)10-3-4-10/h5-8,10H,2-4H2,1H3,(H,16,17,18)
InChIKeyBPQVFUJEBGGTPR-UHFFFAOYSA-N
XLogP1.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate (CID 169400764) is ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)C2CC2)cc1.
What is the InChIKey of ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is BPQVFUJEBGGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-2-21-15(20)13-12(16-18-17-13)9-5-7-11(8-6-9)22-14(19)10-3-4-10/h5-8,10H,2-4H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).