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

C13H13N7O3 — CID 162680002

IUPAC4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
SMILESNC1NC(=O)NC(=O)C1C(=O)Nc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C13H13N7O3/c14-10-9(12(22)18-13(23)17-10)11(21)16-7-3-1-6(2-4-7)8-5-15-20-19-8/h1-5,9-10H,14H2,(H,16,21)(H,15,19,20)(H2,17,18,22,23)
InChIKeyPXXMCIUCDCMIIB-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.85
Rot. Bonds3

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

4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 162680002) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID162680002
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
SMILESNC1NC(=O)NC(=O)C1C(=O)Nc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C13H13N7O3/c14-10-9(12(22)18-13(23)17-10)11(21)16-7-3-1-6(2-4-7)8-5-15-20-19-8/h1-5,9-10H,14H2,(H,16,21)(H,15,19,20)(H2,17,18,22,23)
InChIKeyPXXMCIUCDCMIIB-UHFFFAOYSA-N
XLogP-0.85
TPSA154.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide (CID 162680002) is 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide is NC1NC(=O)NC(=O)C1C(=O)Nc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is PXXMCIUCDCMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c14-10-9(12(22)18-13(23)17-10)11(21)16-7-3-1-6(2-4-7)8-5-15-20-19-8/h1-5,9-10H,14H2,(H,16,21)(H,15,19,20)(H2,17,18,22,23).
What are the key properties of 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 315.29 g/mol, XLogP of -0.85, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dioxo-N-[4-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).