3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

C17H16N8O2 — CID 57393256

IUPAC3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1nccn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C17H16N8O2/c1-10(8-24-19-4-5-20-24)23-9-18-14-6-13-15(7-12(14)16(23)26)21-22-25(17(13)27)11-2-3-11/h4-7,9-11H,2-3,8H2,1H3/t10-/m1/s1
InChIKeyNRBWOEDMKJCTAZ-SNVBAGLBSA-N
MW364.37 g/mol
LogP0.69
Rot. Bonds4

About 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57393256) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57393256
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1nccn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C17H16N8O2/c1-10(8-24-19-4-5-20-24)23-9-18-14-6-13-15(7-12(14)16(23)26)21-22-25(17(13)27)11-2-3-11/h4-7,9-11H,2-3,8H2,1H3/t10-/m1/s1
InChIKeyNRBWOEDMKJCTAZ-SNVBAGLBSA-N
XLogP0.69
TPSA113.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57393256) is 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1nccn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is NRBWOEDMKJCTAZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N8O2/c1-10(8-24-19-4-5-20-24)23-9-18-14-6-13-15(7-12(14)16(23)26)21-22-25(17(13)27)11-2-3-11/h4-7,9-11H,2-3,8H2,1H3/t10-/m1/s1.
What are the key properties of 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 364.37 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-[(2R)-1-(triazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57393256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).