6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one

C19H28N6O — CID 136779382

IUPAC6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one
SMILESCN1CCN(Cc2ccc(Nc3nnc(C(C)(C)C)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C19H28N6O/c1-19(2,3)16-17(26)21-18(23-22-16)20-15-7-5-14(6-8-15)13-25-11-9-24(4)10-12-25/h5-8H,9-13H2,1-4H3,(H2,20,21,23,26)
InChIKeySRYKXBPZAOGDOA-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.95
Rot. Bonds4

About 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one

6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136779382) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one
PubChem CID136779382
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one
SMILESCN1CCN(Cc2ccc(Nc3nnc(C(C)(C)C)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C19H28N6O/c1-19(2,3)16-17(26)21-18(23-22-16)20-15-7-5-14(6-8-15)13-25-11-9-24(4)10-12-25/h5-8H,9-13H2,1-4H3,(H2,20,21,23,26)
InChIKeySRYKXBPZAOGDOA-UHFFFAOYSA-N
XLogP1.95
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one (CID 136779382) is 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one is CN1CCN(Cc2ccc(Nc3nnc(C(C)(C)C)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is SRYKXBPZAOGDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-19(2,3)16-17(26)21-18(23-22-16)20-15-7-5-14(6-8-15)13-25-11-9-24(4)10-12-25/h5-8H,9-13H2,1-4H3,(H2,20,21,23,26).
What are the key properties of 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 356.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).