2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C21H18FN5OS — CID 135745911

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

2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135745911) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 135745911
• Molecular Formula: C21H18FN5OS
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.12
• IUPAC Name: 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C21H18FN5OS/c1-3-12-27-19(14-8-10-15(22)11-9-14)25-26-21(27)29-13(2)18-23-17-7-5-4-6-16(17)20(28)24-18/h3-11,13H,1,12H2,2H3,(H,23,24,28)/t13-/m0/s1
• InChIKey: SXTLKQQOZVFPAY-ZDUSSCGKSA-N
• XLogP: 4.36
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135745911) is 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

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

The canonical SMILES for 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(F)cc1.

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

The InChIKey is SXTLKQQOZVFPAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-3-12-27-19(14-8-10-15(22)11-9-14)25-26-21(27)29-13(2)18-23-17-7-5-4-6-16(17)20(28)24-18/h3-11,13H,1,12H2,2H3,(H,23,24,28)/t13-/m0/s1.

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

2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 407.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135745911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).