(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H17ClN4O — CID 135934247

About (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135934247) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135934247
• Molecular Formula: C17H17ClN4O
• Molecular Weight: 328.80 g/mol
• Exact Mass: 328.11
• IUPAC Name: (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1=C(C[C@H](C)CC1=O)N2
• InChI: InChI=1S/C17H17ClN4O/c1-9-6-13-15(14(23)7-9)16(11-4-3-5-12(18)8-11)22-17(20-13)19-10(2)21-22/h3-5,8-9,16H,6-7H2,1-2H3,(H,19,20,21)/t9-,16+/m0/s1
• InChIKey: BUUZDCUFAUGVJR-XXFAHNHDSA-N
• XLogP: 3.51
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.80
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135934247) is (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1=C(C[C@H](C)CC1=O)N2.

What is the InChIKey of (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is BUUZDCUFAUGVJR-XXFAHNHDSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-9-6-13-15(14(23)7-9)16(11-4-3-5-12(18)8-11)22-17(20-13)19-10(2)21-22/h3-5,8-9,16H,6-7H2,1-2H3,(H,19,20,21)/t9-,16+/m0/s1.

What are the key properties of (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 328.80 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135934247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).