4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one

About 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 42738186) has the molecular formula C35H32F6N6O2S and a molecular weight of 714.74 g/mol. Its IUPAC name is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name	4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one
PubChem CID	42738186
Molecular Formula	C35H32F6N6O2S
Molecular Weight	714.74 g/mol
Exact Mass	714.22
IUPAC Name	4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one
SMILES	Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(C)C3)nc1n2Cc1ccccc1
InChI	InChI=1S/C35H32F6N6O2S/c1-21-10-11-28-27(15-21)30-31(47(28)20-23-7-4-3-5-8-23)42-33(44-43-30)50-14-6-9-29(48)45-12-13-46(22(2)19-45)32(49)24-16-25(34(36,37)38)18-26(17-24)35(39,40)41/h3-5,7-8,10-11,15-18,22H,6,9,12-14,19-20H2,1-2H3
InChIKey	IPCQZNFDAJRHSV-UHFFFAOYSA-N
XLogP	7.62
TPSA	84.22 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.74
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one (CID 42738186) is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one is Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(C)C3)nc1n2Cc1ccccc1.

What is the InChIKey of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one?

The InChIKey is IPCQZNFDAJRHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F6N6O2S/c1-21-10-11-28-27(15-21)30-31(47(28)20-23-7-4-3-5-8-23)42-33(44-43-30)50-14-6-9-29(48)45-12-13-46(22(2)19-45)32(49)24-16-25(34(36,37)38)18-26(17-24)35(39,40)41/h3-5,7-8,10-11,15-18,22H,6,9,12-14,19-20H2,1-2H3.

What are the key properties of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one?

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 714.74 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 42738186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).