N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

C26H20ClN5O3S — CID 42737720

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 42737720) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
• PubChem CID: 42737720
• Molecular Formula: C26H20ClN5O3S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20ClN5O3S/c27-18-5-3-4-17(10-18)13-32-20-7-2-1-6-19(20)24-25(32)29-26(31-30-24)36-14-23(33)28-12-16-8-9-21-22(11-16)35-15-34-21/h1-11H,12-15H2,(H,28,33)
• InChIKey: LTUJMEQKXKBENJ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 42737720) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The InChIKey is LTUJMEQKXKBENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c27-18-5-3-4-17(10-18)13-32-20-7-2-1-6-19(20)24-25(32)29-26(31-30-24)36-14-23(33)28-12-16-8-9-21-22(11-16)35-15-34-21/h1-11H,12-15H2,(H,28,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 518.00 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42737720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).