2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile

C19H12N4O2 — CID 592980

IUPAC2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C19H12N4O2/c20-11-15-16(13-7-3-1-4-8-13)12-22-17(15)21-18(24)23(19(22)25)14-9-5-2-6-10-14/h1-10,12H,(H,21,24)
InChIKeyQQXDZEWULXBIGD-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.32
Rot. Bonds2

About 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile

2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile (PubChem CID 592980) has the molecular formula C19H12N4O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile
PubChem CID592980
Molecular FormulaC19H12N4O2
Molecular Weight328.33 g/mol
Exact Mass328.10
IUPAC Name2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C19H12N4O2/c20-11-15-16(13-7-3-1-4-8-13)12-22-17(15)21-18(24)23(19(22)25)14-9-5-2-6-10-14/h1-10,12H,(H,21,24)
InChIKeyQQXDZEWULXBIGD-UHFFFAOYSA-N
XLogP2.32
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-amino-1-[4-(2-amino-3,5-dicyano-6-oxo-4-phenyl-1-pyridinyl)phenyl]-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
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3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione
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CID 24998965
5-methyl-3,6-diphenyl-1H-pyrimidine-2,4-dione
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CID 22621363
CID 22621363

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile (CID 592980) is 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile is N#Cc1c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is QQXDZEWULXBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2/c20-11-15-16(13-7-3-1-4-8-13)12-22-17(15)21-18(24)23(19(22)25)14-9-5-2-6-10-14/h1-10,12H,(H,21,24).
What are the key properties of 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile?
2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3,7-diphenyl-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 592980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).