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

C18H15N9O2 — CID 57398499

IUPAC2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile
SMILESC[C@H](Cn1ncc(C#N)n1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C18H15N9O2/c1-10(8-26-21-7-11(6-19)23-26)25-9-20-15-4-14-16(5-13(15)17(25)28)22-24-27(18(14)29)12-2-3-12/h4-5,7,9-10,12H,2-3,8H2,1H3/t10-/m1/s1
InChIKeyNYRUFPDUHNFFTH-SNVBAGLBSA-N
MW389.38 g/mol
LogP0.56
Rot. Bonds4

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

2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile (PubChem CID 57398499) has the molecular formula C18H15N9O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile
PubChem CID57398499
Molecular FormulaC18H15N9O2
Molecular Weight389.38 g/mol
Exact Mass389.13
IUPAC Name2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile
SMILESC[C@H](Cn1ncc(C#N)n1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C18H15N9O2/c1-10(8-26-21-7-11(6-19)23-26)25-9-20-15-4-14-16(5-13(15)17(25)28)22-24-27(18(14)29)12-2-3-12/h4-5,7,9-10,12H,2-3,8H2,1H3/t10-/m1/s1
InChIKeyNYRUFPDUHNFFTH-SNVBAGLBSA-N
XLogP0.56
TPSA137.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile?
The IUPAC name of 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile (CID 57398499) is 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile?
The canonical SMILES for 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile is C[C@H](Cn1ncc(C#N)n1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile?
The InChIKey is NYRUFPDUHNFFTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15N9O2/c1-10(8-26-21-7-11(6-19)23-26)25-9-20-15-4-14-16(5-13(15)17(25)28)22-24-27(18(14)29)12-2-3-12/h4-5,7,9-10,12H,2-3,8H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile?
2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile has a molecular weight of 389.38 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3-cyclopropyl-4,9-dioxopyrimido[4,5-g][1,2,3]benzotriazin-8-yl)propyl]triazole-4-carbonitrile is sourced from PubChem (CID 57398499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).