3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one

C14H18N4O — CID 135413095

IUPAC3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C14H18N4O/c1-3-4-5-11-6-8-12(9-7-11)15-14-16-13(19)10(2)17-18-14/h6-9H,3-5H2,1-2H3,(H2,15,16,18,19)
InChIKeyFFEAHFYORVIVAK-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.56
Rot. Bonds5

About 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one

3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135413095) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135413095
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C14H18N4O/c1-3-4-5-11-6-8-12(9-7-11)15-14-16-13(19)10(2)17-18-14/h6-9H,3-5H2,1-2H3,(H2,15,16,18,19)
InChIKeyFFEAHFYORVIVAK-UHFFFAOYSA-N
XLogP2.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-butylanilino)-4H-1,2,4-triazin-5-one
CID 135445446
2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612055
3-(3,4-dimethylanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135432564
6-methyl-3-(4-phenylmethoxyanilino)-4H-1,2,4-triazin-5-one
CID 135454577
6-methyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
CID 135561108
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
5-amino-4-(4-butylanilino)-1H-pyrimidin-6-one
CID 135709693
2-(4-ethylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612053
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136732879
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
2-(4-butylanilino)-3,7-dihydropurine-6-thione
CID 3005246
4-methyl-N-(4-octylphenyl)aniline
CID 20625735

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one (CID 135413095) is 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one is CCCCc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is FFEAHFYORVIVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-3-4-5-11-6-8-12(9-7-11)15-14-16-13(19)10(2)17-18-14/h6-9H,3-5H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one?
3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 258.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135413095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).