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

C16H13N9O2 — CID 57394976

IUPAC3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC#CCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)cnc3cc2c1=O
InChIInChI=1S/C16H13N9O2/c1-3-4-24-16(27)12-5-13-11(6-14(12)20-22-24)15(26)23(9-17-13)10(2)7-25-19-8-18-21-25/h1,5-6,8-10H,4,7H2,2H3/t10-/m1/s1
InChIKeyDLCQUUUSOSDMRL-SNVBAGLBSA-N
MW363.34 g/mol
LogP-0.62
Rot. Bonds4

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

3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57394976) has the molecular formula C16H13N9O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57394976
Molecular FormulaC16H13N9O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC#CCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)cnc3cc2c1=O
InChIInChI=1S/C16H13N9O2/c1-3-4-24-16(27)12-5-13-11(6-14(12)20-22-24)15(26)23(9-17-13)10(2)7-25-19-8-18-21-25/h1,5-6,8-10H,4,7H2,2H3/t10-/m1/s1
InChIKeyDLCQUUUSOSDMRL-SNVBAGLBSA-N
XLogP-0.62
TPSA126.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57394976) is 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C#CCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)cnc3cc2c1=O.
What is the InChIKey of 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is DLCQUUUSOSDMRL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13N9O2/c1-3-4-24-16(27)12-5-13-11(6-14(12)20-22-24)15(26)23(9-17-13)10(2)7-25-19-8-18-21-25/h1,5-6,8-10H,4,7H2,2H3/t10-/m1/s1.
What are the key properties of 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 363.34 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57394976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).