8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione

C15H16N10O2 — CID 57391509

IUPAC8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCC(C)n1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
InChIInChI=1S/C15H16N10O2/c1-8(2)24-14(26)10-4-13-11(5-12(10)18-21-24)15(27)25(22-19-13)9(3)6-23-17-7-16-20-23/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1
InChIKeyCDXDVGWDXVUMPG-SECBINFHSA-N
MW368.36 g/mol
LogP-0.28
Rot. Bonds4

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

8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57391509) has the molecular formula C15H16N10O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57391509
Molecular FormulaC15H16N10O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCC(C)n1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
InChIInChI=1S/C15H16N10O2/c1-8(2)24-14(26)10-4-13-11(5-12(10)18-21-24)15(27)25(22-19-13)9(3)6-23-17-7-16-20-23/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1
InChIKeyCDXDVGWDXVUMPG-SECBINFHSA-N
XLogP-0.28
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.36
LogP ≤ 5-0.28
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 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57391509) is 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is CC(C)n1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O.
What is the InChIKey of 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is CDXDVGWDXVUMPG-SECBINFHSA-N. The full InChI is InChI=1S/C15H16N10O2/c1-8(2)24-14(26)10-4-13-11(5-12(10)18-21-24)15(27)25(22-19-13)9(3)6-23-17-7-16-20-23/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1.
What are the key properties of 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 368.36 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57391509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).