1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione

C13H13N5O2 — CID 156707036

IUPAC1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione
SMILESCn1cc(-c2cccc(N3CCC(=O)NC3=O)c2)nn1
InChIInChI=1S/C13H13N5O2/c1-17-8-11(15-16-17)9-3-2-4-10(7-9)18-6-5-12(19)14-13(18)20/h2-4,7-8H,5-6H2,1H3,(H,14,19,20)
InChIKeyHRPIDCZDSYFVIZ-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.93
Rot. Bonds2

About 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione

1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione (PubChem CID 156707036) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione
PubChem CID156707036
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione
SMILESCn1cc(-c2cccc(N3CCC(=O)NC3=O)c2)nn1
InChIInChI=1S/C13H13N5O2/c1-17-8-11(15-16-17)9-3-2-4-10(7-9)18-6-5-12(19)14-13(18)20/h2-4,7-8H,5-6H2,1H3,(H,14,19,20)
InChIKeyHRPIDCZDSYFVIZ-UHFFFAOYSA-N
XLogP0.93
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione (CID 156707036) is 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione is Cn1cc(-c2cccc(N3CCC(=O)NC3=O)c2)nn1.
What is the InChIKey of 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is HRPIDCZDSYFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-8-11(15-16-17)9-3-2-4-10(7-9)18-6-5-12(19)14-13(18)20/h2-4,7-8H,5-6H2,1H3,(H,14,19,20).
What are the key properties of 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione?
1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 271.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyltriazol-4-yl)phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156707036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).