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

C13H16N4O — CID 135445446

IUPAC3-(4-butylanilino)-4H-1,2,4-triazin-5-one
SMILESCCCCc1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-2-3-4-10-5-7-11(8-6-10)15-13-16-12(18)9-14-17-13/h5-9H,2-4H2,1H3,(H2,15,16,17,18)
InChIKeyLJKZGDGZVPTQHD-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.25
Rot. Bonds5

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

3-(4-butylanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135445446) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(4-butylanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-butylanilino)-4H-1,2,4-triazin-5-one
PubChem CID135445446
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(4-butylanilino)-4H-1,2,4-triazin-5-one
SMILESCCCCc1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-2-3-4-10-5-7-11(8-6-10)15-13-16-12(18)9-14-17-13/h5-9H,2-4H2,1H3,(H2,15,16,17,18)
InChIKeyLJKZGDGZVPTQHD-UHFFFAOYSA-N
XLogP2.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135413095
3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
CID 135880045
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612055
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
4-butyl-2-(4-hydroxyanilino)-1H-pyrimidin-6-one
CID 136780144
2-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
N-[4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 136778835
5-amino-4-(4-butylanilino)-1H-pyrimidin-6-one
CID 135709693
3-(3-methylsulfanylanilino)-4H-1,2,4-triazin-5-one
CID 136779338
N-(4-butylphenyl)-5-ethyl-1H-pyrazol-4-amine
CID 153390054
2-(4-butylanilino)-3,7-dihydropurine-6-thione
CID 3005246

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-butylanilino)-4H-1,2,4-triazin-5-one (CID 135445446) is 3-(4-butylanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-butylanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-butylanilino)-4H-1,2,4-triazin-5-one is CCCCc1ccc(Nc2nncc(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-butylanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is LJKZGDGZVPTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-3-4-10-5-7-11(8-6-10)15-13-16-12(18)9-14-17-13/h5-9H,2-4H2,1H3,(H2,15,16,17,18).
What are the key properties of 3-(4-butylanilino)-4H-1,2,4-triazin-5-one?
3-(4-butylanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 244.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135445446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).