1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one

C24H26N4OS — CID 5295206

IUPAC1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
SMILESCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(C(C)(C)C)cc3)nc21
InChIInChI=1S/C24H26N4OS/c1-24(2,3)17-13-11-16(12-14-17)20(29)10-7-15-30-23-25-22-21(26-27-23)18-8-5-6-9-19(18)28(22)4/h5-6,8-9,11-14H,7,10,15H2,1-4H3
InChIKeyNLFMOXCVBCUNJO-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.57
Rot. Bonds6

About 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one

1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one (PubChem CID 5295206) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
PubChem CID5295206
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
SMILESCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(C(C)(C)C)cc3)nc21
InChIInChI=1S/C24H26N4OS/c1-24(2,3)17-13-11-16(12-14-17)20(29)10-7-15-30-23-25-22-21(26-27-23)18-8-5-6-9-19(18)28(22)4/h5-6,8-9,11-14H,7,10,15H2,1-4H3
InChIKeyNLFMOXCVBCUNJO-UHFFFAOYSA-N
XLogP5.57
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one (CID 5295206) is 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one is Cn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(C(C)(C)C)cc3)nc21.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The InChIKey is NLFMOXCVBCUNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-24(2,3)17-13-11-16(12-14-17)20(29)10-7-15-30-23-25-22-21(26-27-23)18-8-5-6-9-19(18)28(22)4/h5-6,8-9,11-14H,7,10,15H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one has a molecular weight of 418.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 5295206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).