ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile

C7H10N4O2 — CID 164566806

IUPACethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile
SMILESCC.Cn1c(=O)[nH]nc(C#N)c1=O
InChIInChI=1S/C5H4N4O2.C2H6/c1-9-4(10)3(2-6)7-8-5(9)11;1-2/h1H3,(H,8,11);1-2H3
InChIKeyNQGXSMGNXDDPEG-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.63
Rot. Bonds

About ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile

ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile (PubChem CID 164566806) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Nameethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile
PubChem CID164566806
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Nameethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile
SMILESCC.Cn1c(=O)[nH]nc(C#N)c1=O
InChIInChI=1S/C5H4N4O2.C2H6/c1-9-4(10)3(2-6)7-8-5(9)11;1-2/h1H3,(H,8,11);1-2H3
InChIKeyNQGXSMGNXDDPEG-UHFFFAOYSA-N
XLogP-0.63
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile?
The IUPAC name of ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile (CID 164566806) is ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile is CC.Cn1c(=O)[nH]nc(C#N)c1=O.
What is the InChIKey of ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile?
The InChIKey is NQGXSMGNXDDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2.C2H6/c1-9-4(10)3(2-6)7-8-5(9)11;1-2/h1H3,(H,8,11);1-2H3.
What are the key properties of ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile?
ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile has a molecular weight of 182.18 g/mol, XLogP of -0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 164566806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).