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

C16H16N10O2 — CID 57394993

IUPAC8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCc1nnnn1C[C@@H](C)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H16N10O2/c1-8(7-24-9(2)17-20-23-24)25-15(27)11-5-14-12(6-13(11)18-21-25)16(28)26(22-19-14)10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyWSMZZIUYLOYRCJ-MRVPVSSYSA-N
MW380.37 g/mol
LogP-0.21
Rot. Bonds4

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

8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57394993) has the molecular formula C16H16N10O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57394993
Molecular FormulaC16H16N10O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCc1nnnn1C[C@@H](C)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H16N10O2/c1-8(7-24-9(2)17-20-23-24)25-15(27)11-5-14-12(6-13(11)18-21-25)16(28)26(22-19-14)10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyWSMZZIUYLOYRCJ-MRVPVSSYSA-N
XLogP-0.21
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 5-0.21
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-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57394993) is 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is Cc1nnnn1C[C@@H](C)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is WSMZZIUYLOYRCJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16N10O2/c1-8(7-24-9(2)17-20-23-24)25-15(27)11-5-14-12(6-13(11)18-21-25)16(28)26(22-19-14)10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 380.37 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-[(2R)-1-(5-methyltetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57394993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).