ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate

C13H15N5O2 — CID 1475746

IUPACethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate
SMILESCCOC(Cn1cncn1)=NC(=O)Nc1ccccc1
InChIInChI=1S/C13H15N5O2/c1-2-20-12(8-18-10-14-9-15-18)17-13(19)16-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,16,19)
InChIKeyBMHXMUXNSFBMHL-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.95
Rot. Bonds4

About ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate

ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate (PubChem CID 1475746) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate.

Molecular Properties

Compound Nameethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate
PubChem CID1475746
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Nameethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate
SMILESCCOC(Cn1cncn1)=NC(=O)Nc1ccccc1
InChIInChI=1S/C13H15N5O2/c1-2-20-12(8-18-10-14-9-15-18)17-13(19)16-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,16,19)
InChIKeyBMHXMUXNSFBMHL-UHFFFAOYSA-N
XLogP1.95
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate?
The IUPAC name of ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate (CID 1475746) is ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate.
What is the SMILES notation for ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate?
The canonical SMILES for ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate is CCOC(Cn1cncn1)=NC(=O)Nc1ccccc1.
What is the InChIKey of ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate?
The InChIKey is BMHXMUXNSFBMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-2-20-12(8-18-10-14-9-15-18)17-13(19)16-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,16,19).
What are the key properties of ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate?
ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate has a molecular weight of 273.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(phenylcarbamoyl)-2-(1,2,4-triazol-1-yl)ethanimidate is sourced from PubChem (CID 1475746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).