5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione

C18H19N5O2 — CID 627793

IUPAC5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
SMILESCN1C(=O)N(C)C2(c3ccccc3)NC(=O)NNC12c1ccccc1
InChIInChI=1S/C18H19N5O2/c1-22-16(25)23(2)18(14-11-7-4-8-12-14)17(22,19-15(24)20-21-18)13-9-5-3-6-10-13/h3-12,21H,1-2H3,(H2,19,20,24)
InChIKeyBZMQSOMCHOSZCM-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.51
Rot. Bonds2

About 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione

5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione (PubChem CID 627793) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione.

Molecular Properties

Compound Name5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
PubChem CID627793
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
SMILESCN1C(=O)N(C)C2(c3ccccc3)NC(=O)NNC12c1ccccc1
InChIInChI=1S/C18H19N5O2/c1-22-16(25)23(2)18(14-11-7-4-8-12-14)17(22,19-15(24)20-21-18)13-9-5-3-6-10-13/h3-12,21H,1-2H3,(H2,19,20,24)
InChIKeyBZMQSOMCHOSZCM-UHFFFAOYSA-N
XLogP1.51
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione?
The IUPAC name of 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione (CID 627793) is 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione.
What is the SMILES notation for 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione?
The canonical SMILES for 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione is CN1C(=O)N(C)C2(c3ccccc3)NC(=O)NNC12c1ccccc1.
What is the InChIKey of 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione?
The InChIKey is BZMQSOMCHOSZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-22-16(25)23(2)18(14-11-7-4-8-12-14)17(22,19-15(24)20-21-18)13-9-5-3-6-10-13/h3-12,21H,1-2H3,(H2,19,20,24).
What are the key properties of 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione?
5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione has a molecular weight of 337.38 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione is sourced from PubChem (CID 627793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).