2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C22H23N5OS — CID 136847826

About 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136847826) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 136847826
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: Cc1cccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C(C)C)c1
• InChI: InChI=1S/C22H23N5OS/c1-13(2)27-20(16-9-7-8-14(3)12-16)25-26-22(27)29-15(4)19-23-18-11-6-5-10-17(18)21(28)24-19/h5-13,15H,1-4H3,(H,23,24,28)/t15-/m0/s1
• InChIKey: OATBNPAIPCXFPM-HNNXBMFYSA-N
• XLogP: 4.92
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 136847826) is 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is Cc1cccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C(C)C)c1.

What is the InChIKey of 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The InChIKey is OATBNPAIPCXFPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-13(2)27-20(16-9-7-8-14(3)12-16)25-26-22(27)29-15(4)19-23-18-11-6-5-10-17(18)21(28)24-19/h5-13,15H,1-4H3,(H,23,24,28)/t15-/m0/s1.

What are the key properties of 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 405.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136847826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).