9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C17H17N5O2 — CID 135646043

About 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135646043) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135646043
• Molecular Formula: C17H17N5O2
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.14
• IUPAC Name: 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
• SMILES: C=CCOc1ccc(C2C3=C(CCCC3=O)Nc3nnnn32)cc1
• InChI: InChI=1S/C17H17N5O2/c1-2-10-24-12-8-6-11(7-9-12)16-15-13(4-3-5-14(15)23)18-17-19-20-21-22(16)17/h2,6-9,16H,1,3-5,10H2,(H,18,19,21)
• InChIKey: IPNSHRHIKHVTNG-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135646043) is 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is C=CCOc1ccc(C2C3=C(CCCC3=O)Nc3nnnn32)cc1.

What is the InChIKey of 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

The InChIKey is IPNSHRHIKHVTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-10-24-12-8-6-11(7-9-12)16-15-13(4-3-5-14(15)23)18-17-19-20-21-22(16)17/h2,6-9,16H,1,3-5,10H2,(H,18,19,21).

What are the key properties of 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?

9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 323.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).