3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole

C19H22N6 — CID 658282

IUPAC3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C
InChIInChI=1S/C19H22N6/c1-5-6-9-14-12(2)23-25(13(14)3)19-20-18-17(21-22-19)15-10-7-8-11-16(15)24(18)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyJGYUFMKJXJBMCG-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole

3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 658282) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
PubChem CID658282
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C
InChIInChI=1S/C19H22N6/c1-5-6-9-14-12(2)23-25(13(14)3)19-20-18-17(21-22-19)15-10-7-8-11-16(15)24(18)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyJGYUFMKJXJBMCG-UHFFFAOYSA-N
XLogP3.66
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole (CID 658282) is 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole is CCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C.
What is the InChIKey of 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is JGYUFMKJXJBMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-5-6-9-14-12(2)23-25(13(14)3)19-20-18-17(21-22-19)15-10-7-8-11-16(15)24(18)4/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole?
3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 334.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-3,5-dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 658282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).