8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile

C12H12N4O — CID 78426133

IUPAC8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile
SMILESCCc1c2n(c3c(C#N)cnn3c1=O)CCC2
InChIInChI=1S/C12H12N4O/c1-2-9-10-4-3-5-15(10)11-8(6-13)7-14-16(11)12(9)17/h7H,2-5H2,1H3
InChIKeyAHSZYQNMPWFCIP-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.88
Rot. Bonds1

About 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile

8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile (PubChem CID 78426133) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile.

Molecular Properties

Compound Name8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile
PubChem CID78426133
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile
SMILESCCc1c2n(c3c(C#N)cnn3c1=O)CCC2
InChIInChI=1S/C12H12N4O/c1-2-9-10-4-3-5-15(10)11-8(6-13)7-14-16(11)12(9)17/h7H,2-5H2,1H3
InChIKeyAHSZYQNMPWFCIP-UHFFFAOYSA-N
XLogP0.88
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Ethyl-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78425992
4-(2-(Dimethylamino)ethyl)-6-ethyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426132
4-methyl-7-oxo-6-propan-2-yl-5-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426565
3-Cyano-6-ethyl-4-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 78426699
4-Methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 78428030
4-(2-Bromoethyl)-6-ethyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90417723
3-Cyano-6-ethyl-4-methyl-7-oxo-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 90419500
3-cyano-6-ethyl-N,4-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 90419819
5,8-Dimethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-10-carbonitrile
CID 90454572
6-Ethyl-4-(2-methoxyethyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454585
4-(Cyclopropylmethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454587
6-Ethyl-4-(2-hydroxyethyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454588

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile?
The IUPAC name of 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile (CID 78426133) is 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile.
What is the SMILES notation for 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile?
The canonical SMILES for 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile is CCc1c2n(c3c(C#N)cnn3c1=O)CCC2.
What is the InChIKey of 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile?
The InChIKey is AHSZYQNMPWFCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-9-10-4-3-5-15(10)11-8(6-13)7-14-16(11)12(9)17/h7H,2-5H2,1H3.
What are the key properties of 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile?
8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-oxo-1,5,6-triazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-3-carbonitrile is sourced from PubChem (CID 78426133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).