2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

C31H29N7O4S — CID 42738100

IUPAC2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)C(C)C3)nc1n2Cc1ccccc1
InChIInChI=1S/C31H29N7O4S/c1-20-8-13-26-25(16-20)28-29(37(26)18-22-6-4-3-5-7-22)32-31(34-33-28)43-19-27(39)35-14-15-36(21(2)17-35)30(40)23-9-11-24(12-10-23)38(41)42/h3-13,16,21H,14-15,17-19H2,1-2H3
InChIKeyUMPKXQRJGVFPCL-UHFFFAOYSA-N
MW595.69 g/mol
LogP4.71
Rot. Bonds7

About 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 42738100) has the molecular formula C31H29N7O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
PubChem CID42738100
Molecular FormulaC31H29N7O4S
Molecular Weight595.69 g/mol
Exact Mass595.20
IUPAC Name2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)C(C)C3)nc1n2Cc1ccccc1
InChIInChI=1S/C31H29N7O4S/c1-20-8-13-26-25(16-20)28-29(37(26)18-22-6-4-3-5-7-22)32-31(34-33-28)43-19-27(39)35-14-15-36(21(2)17-35)30(40)23-9-11-24(12-10-23)38(41)42/h3-13,16,21H,14-15,17-19H2,1-2H3
InChIKeyUMPKXQRJGVFPCL-UHFFFAOYSA-N
XLogP4.71
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 42738099
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
CID 42658649
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738122
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738151
1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 42658656
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 42738110
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
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738192
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738160
1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
CID 42738171
2-[[5-[(3-chlorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 6415398

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (CID 42738100) is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)C(C)C3)nc1n2Cc1ccccc1.
What is the InChIKey of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is UMPKXQRJGVFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4S/c1-20-8-13-26-25(16-20)28-29(37(26)18-22-6-4-3-5-7-22)32-31(34-33-28)43-19-27(39)35-14-15-36(21(2)17-35)30(40)23-9-11-24(12-10-23)38(41)42/h3-13,16,21H,14-15,17-19H2,1-2H3.
What are the key properties of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 595.69 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42738100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).