1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone

C24H25N5OS — CID 16762730

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C24H25N5OS/c1-16-8-9-21-18(12-16)19-14-28(2)11-10-22(19)29(21)23(30)15-31-24-25-13-20(26-27-24)17-6-4-3-5-7-17/h3-9,12-13,19,22H,10-11,14-15H2,1-2H3
InChIKeySVHHEBYMWQCPJF-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.77
Rot. Bonds4

About 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (PubChem CID 16762730) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
PubChem CID16762730
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C24H25N5OS/c1-16-8-9-21-18(12-16)19-14-28(2)11-10-22(19)29(21)23(30)15-31-24-25-13-20(26-27-24)17-6-4-3-5-7-17/h3-9,12-13,19,22H,10-11,14-15H2,1-2H3
InChIKeySVHHEBYMWQCPJF-UHFFFAOYSA-N
XLogP3.77
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (CID 16762730) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CSc1ncc(-c2ccccc2)nn1.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The InChIKey is SVHHEBYMWQCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16-8-9-21-18(12-16)19-14-28(2)11-10-22(19)29(21)23(30)15-31-24-25-13-20(26-27-24)17-6-4-3-5-7-17/h3-9,12-13,19,22H,10-11,14-15H2,1-2H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone has a molecular weight of 431.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 16762730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).