2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide

C15H15N7O3 — CID 162369487

IUPAC2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
SMILESCCN=C1NC(=O)C(C(=O)Nc2ccc(-c3cn[nH]n3)cc2)C(=O)N1
InChIInChI=1S/C15H15N7O3/c1-2-16-15-19-13(24)11(14(25)20-15)12(23)18-9-5-3-8(4-6-9)10-7-17-22-21-10/h3-7,11H,2H2,1H3,(H,18,23)(H,17,21,22)(H2,16,19,20,24,25)
InChIKeyZRCOIKUNRYCWAM-UHFFFAOYSA-N
MW341.33 g/mol
LogP-0.35
Rot. Bonds4

About 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide

2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 162369487) has the molecular formula C15H15N7O3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID162369487
Molecular FormulaC15H15N7O3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
SMILESCCN=C1NC(=O)C(C(=O)Nc2ccc(-c3cn[nH]n3)cc2)C(=O)N1
InChIInChI=1S/C15H15N7O3/c1-2-16-15-19-13(24)11(14(25)20-15)12(23)18-9-5-3-8(4-6-9)10-7-17-22-21-10/h3-7,11H,2H2,1H3,(H,18,23)(H,17,21,22)(H2,16,19,20,24,25)
InChIKeyZRCOIKUNRYCWAM-UHFFFAOYSA-N
XLogP-0.35
TPSA141.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide (CID 162369487) is 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide is CCN=C1NC(=O)C(C(=O)Nc2ccc(-c3cn[nH]n3)cc2)C(=O)N1.
What is the InChIKey of 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is ZRCOIKUNRYCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O3/c1-2-16-15-19-13(24)11(14(25)20-15)12(23)18-9-5-3-8(4-6-9)10-7-17-22-21-10/h3-7,11H,2H2,1H3,(H,18,23)(H,17,21,22)(H2,16,19,20,24,25).
What are the key properties of 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 341.33 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylimino-4,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162369487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).