N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

C28H33N5OS — CID 42738781

About N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (PubChem CID 42738781) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
• PubChem CID: 42738781
• Molecular Formula: C28H33N5OS
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.24
• IUPAC Name: N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
• SMILES: CCC(Sc1nnc2c3cc(C)ccc3n(Cc3ccc(C)cc3)c2n1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H33N5OS/c1-4-24(27(34)29-21-8-6-5-7-9-21)35-28-30-26-25(31-32-28)22-16-19(3)12-15-23(22)33(26)17-20-13-10-18(2)11-14-20/h10-16,21,24H,4-9,17H2,1-3H3,(H,29,34)
• InChIKey: YVUZXZUPTHCTNN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (CID 42738781) is N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc2c3cc(C)ccc3n(Cc3ccc(C)cc3)c2n1)C(=O)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

The InChIKey is YVUZXZUPTHCTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-4-24(27(34)29-21-8-6-5-7-9-21)35-28-30-26-25(31-32-28)22-16-19(3)12-15-23(22)33(26)17-20-13-10-18(2)11-14-20/h10-16,21,24H,4-9,17H2,1-3H3,(H,29,34).

What are the key properties of N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide has a molecular weight of 487.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42738781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).