2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile

C18H21N5O2 — CID 75974160

IUPAC2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile
SMILESN#CCN1NC2N(Cc3ccccc3)C(=O)C3CCCCC3N2C1=O
InChIInChI=1S/C18H21N5O2/c19-10-11-22-18(25)23-15-9-5-4-8-14(15)16(24)21(17(23)20-22)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17,20H,4-5,8-9,11-12H2
InChIKeyJCDCCRPDQWOBGI-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.64
Rot. Bonds3

About 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile

2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile (PubChem CID 75974160) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile
PubChem CID75974160
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile
SMILESN#CCN1NC2N(Cc3ccccc3)C(=O)C3CCCCC3N2C1=O
InChIInChI=1S/C18H21N5O2/c19-10-11-22-18(25)23-15-9-5-4-8-14(15)16(24)21(17(23)20-22)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17,20H,4-5,8-9,11-12H2
InChIKeyJCDCCRPDQWOBGI-UHFFFAOYSA-N
XLogP1.64
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile with MolForge

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile
CID 75974170
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 75974163
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546499
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 75974175
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 75546391
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546273
4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 74926280
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
CID 10611381
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile?
The IUPAC name of 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile (CID 75974160) is 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile?
The canonical SMILES for 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile is N#CCN1NC2N(Cc3ccccc3)C(=O)C3CCCCC3N2C1=O.
What is the InChIKey of 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile?
The InChIKey is JCDCCRPDQWOBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-10-11-22-18(25)23-15-9-5-4-8-14(15)16(24)21(17(23)20-22)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17,20H,4-5,8-9,11-12H2.
What are the key properties of 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile?
2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile is sourced from PubChem (CID 75974160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).