(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H23N5O2S — CID 7533440

About (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 7533440) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 7533440
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1C
• InChI: InChI=1S/C22H23N5O2S/c1-15-12-20(28)23-17-10-6-7-11-18(17)27(15)21(29)14-30-22-25-24-19(26(22)2)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,23,28)/t15-/m1/s1
• InChIKey: GJWQABODACYCHB-OAHLLOKOSA-N
• XLogP: 3.26
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 7533440) is (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1C.

What is the InChIKey of (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is GJWQABODACYCHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-12-20(28)23-17-10-6-7-11-18(17)27(15)21(29)14-30-22-25-24-19(26(22)2)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,23,28)/t15-/m1/s1.

What are the key properties of (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 421.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 7533440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).