3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

C15H21N5O2 — CID 136779950

IUPAC3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(NCCCN(C)C)[nH]c2=O)cc1
InChIInChI=1S/C15H21N5O2/c1-20(2)10-4-9-16-15-17-14(21)13(18-19-15)11-5-7-12(22-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H2,16,17,19,21)
InChIKeyBBSVPVFTJRGOIP-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.20
Rot. Bonds7

About 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136779950) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136779950
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(NCCCN(C)C)[nH]c2=O)cc1
InChIInChI=1S/C15H21N5O2/c1-20(2)10-4-9-16-15-17-14(21)13(18-19-15)11-5-7-12(22-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H2,16,17,19,21)
InChIKeyBBSVPVFTJRGOIP-UHFFFAOYSA-N
XLogP1.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779808
6-(4-methoxyphenyl)-3-(3-methylbutylamino)-4H-1,2,4-triazin-5-one
CID 136780374
3-[2-(4-methoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135612014
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779931
2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434903
3-[2-(methylamino)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136920355
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135511625
3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 135476904
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779313
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136778620

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136779950) is 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(NCCCN(C)C)[nH]c2=O)cc1.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is BBSVPVFTJRGOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-20(2)10-4-9-16-15-17-14(21)13(18-19-15)11-5-7-12(22-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H2,16,17,19,21).
What are the key properties of 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 303.37 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).