2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C17H16N6OS — CID 135816771

About 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135816771) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 135816771
• Molecular Formula: C17H16N6OS
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.11
• IUPAC Name: 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: Cc1cc(C)n2nc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc2n1
• InChI: InChI=1S/C17H16N6OS/c1-9-8-10(2)23-16(18-9)21-17(22-23)25-11(3)14-19-13-7-5-4-6-12(13)15(24)20-14/h4-8,11H,1-3H3,(H,19,20,24)/t11-/m1/s1
• InChIKey: KBKVTQLJWBZEDY-LLVKDONJSA-N
• XLogP: 2.83
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135816771) is 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is Cc1cc(C)n2nc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc2n1.

What is the InChIKey of 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?

The InChIKey is KBKVTQLJWBZEDY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-9-8-10(2)23-16(18-9)21-17(22-23)25-11(3)14-19-13-7-5-4-6-12(13)15(24)20-14/h4-8,11H,1-3H3,(H,19,20,24)/t11-/m1/s1.

What are the key properties of 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?

2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 352.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135816771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).