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

C22H21N5OS — CID 135744588

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

2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135744588) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 135744588
• Molecular Formula: C22H21N5OS
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H21N5OS/c1-14(19-23-18-10-6-5-9-17(18)21(28)24-19)29-22-26-25-20(16-11-12-16)27(22)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,23,24,28)/t14-/m0/s1
• InChIKey: SNUHRWDYNQLLAF-AWEZNQCLSA-N
• XLogP: 4.29
• 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	403.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135744588) is 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

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

The canonical SMILES for 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1.

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

The InChIKey is SNUHRWDYNQLLAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14(19-23-18-10-6-5-9-17(18)21(28)24-19)29-22-26-25-20(16-11-12-16)27(22)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,23,24,28)/t14-/m0/s1.

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

2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135744588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).