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

C14H14N10O2 — CID 57400181

IUPAC8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
InChIInChI=1S/C14H14N10O2/c1-3-22-13(25)9-4-12-10(5-11(9)17-20-22)14(26)24(21-18-12)8(2)6-23-16-7-15-19-23/h4-5,7-8H,3,6H2,1-2H3/t8-/m1/s1
InChIKeyPZFIPBWIKANIRA-MRVPVSSYSA-N
MW354.33 g/mol
LogP-0.84
Rot. Bonds4

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

8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57400181) has the molecular formula C14H14N10O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57400181
Molecular FormulaC14H14N10O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
InChIInChI=1S/C14H14N10O2/c1-3-22-13(25)9-4-12-10(5-11(9)17-20-22)14(26)24(21-18-12)8(2)6-23-16-7-15-19-23/h4-5,7-8H,3,6H2,1-2H3/t8-/m1/s1
InChIKeyPZFIPBWIKANIRA-MRVPVSSYSA-N
XLogP-0.84
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.84
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-ethyl-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-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57400181) is 8-ethyl-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-ethyl-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-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is CCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O.
What is the InChIKey of 8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is PZFIPBWIKANIRA-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14N10O2/c1-3-22-13(25)9-4-12-10(5-11(9)17-20-22)14(26)24(21-18-12)8(2)6-23-16-7-15-19-23/h4-5,7-8H,3,6H2,1-2H3/t8-/m1/s1.
What are the key properties of 8-ethyl-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-ethyl-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 354.33 g/mol, XLogP of -0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-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 57400181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).