3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile

C10H6N4O2 — CID 12569263

IUPAC3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
SMILESN#Cc1cccc(-n2ncc(=O)[nH]c2=O)c1
InChIInChI=1S/C10H6N4O2/c11-5-7-2-1-3-8(4-7)14-10(16)13-9(15)6-12-14/h1-4,6H,(H,13,15,16)
InChIKeyQWXMZWHOTGHQMS-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.21
Rot. Bonds1

About 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile

3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile (PubChem CID 12569263) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
PubChem CID12569263
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
SMILESN#Cc1cccc(-n2ncc(=O)[nH]c2=O)c1
InChIInChI=1S/C10H6N4O2/c11-5-7-2-1-3-8(4-7)14-10(16)13-9(15)6-12-14/h1-4,6H,(H,13,15,16)
InChIKeyQWXMZWHOTGHQMS-UHFFFAOYSA-N
XLogP-0.21
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
CID 12448277
3,5-Dioxo-4-propyl-2-m-tolyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881948
2-[4-Fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 12569272
2-(3,5-Dimethylphenyl)-1,2,4-triazine-3,5-dione
CID 12569264
2-(m-Tolyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 12661477
1,2,4-Triazine-6-carbonitrile, 2,3,4,5-tetrahydro-3,5-dioxo-2-phenyl-
CID 563387
3,5-Dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 2774299
2-[3-(Trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 12569292
2-(4-Benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 12846614
2-[4-Iodo-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 44380852
4-(3,5-Dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile
CID 11242143
2-(4-fluoro-phenyl)-2H-[1,2,4]triazine-3,5-dione
CID 12569252

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile?
The IUPAC name of 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile (CID 12569263) is 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile is N#Cc1cccc(-n2ncc(=O)[nH]c2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile?
The InChIKey is QWXMZWHOTGHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-5-7-2-1-3-8(4-7)14-10(16)13-9(15)6-12-14/h1-4,6H,(H,13,15,16).
What are the key properties of 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile?
3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile has a molecular weight of 214.18 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile is sourced from PubChem (CID 12569263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).