2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile

C17H14N10O2 — CID 57393267

IUPAC2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile
SMILESC[C@H](Cn1ncc(C#N)n1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C17H14N10O2/c1-9(8-25-19-7-10(6-18)22-25)26-16(28)12-4-15-13(5-14(12)20-23-26)17(29)27(24-21-15)11-2-3-11/h4-5,7,9,11H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyYMAZYEPJRHWIEH-SECBINFHSA-N
MW390.37 g/mol
LogP-0.04
Rot. Bonds4

About 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile

2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile (PubChem CID 57393267) has the molecular formula C17H14N10O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile
PubChem CID57393267
Molecular FormulaC17H14N10O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile
SMILESC[C@H](Cn1ncc(C#N)n1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C17H14N10O2/c1-9(8-25-19-7-10(6-18)22-25)26-16(28)12-4-15-13(5-14(12)20-23-26)17(29)27(24-21-15)11-2-3-11/h4-5,7,9,11H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyYMAZYEPJRHWIEH-SECBINFHSA-N
XLogP-0.04
TPSA150.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile?
The IUPAC name of 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile (CID 57393267) is 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile?
The canonical SMILES for 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile is C[C@H](Cn1ncc(C#N)n1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile?
The InChIKey is YMAZYEPJRHWIEH-SECBINFHSA-N. The full InChI is InChI=1S/C17H14N10O2/c1-9(8-25-19-7-10(6-18)22-25)26-16(28)12-4-15-13(5-14(12)20-23-26)17(29)27(24-21-15)11-2-3-11/h4-5,7,9,11H,2-3,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile?
2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile has a molecular weight of 390.37 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(8-cyclopropyl-4,9-dioxotriazino[4,5-g][1,2,3]benzotriazin-3-yl)propyl]triazole-4-carbonitrile is sourced from PubChem (CID 57393267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).