3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

C14H18N4O2 — CID 136779808

IUPAC3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCCCCNc1nnc(-c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C14H18N4O2/c1-3-4-9-15-14-16-13(19)12(17-18-14)10-5-7-11(20-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,19)
InChIKeySZHZRXRJNLHOPG-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.05
Rot. Bonds6

About 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136779808) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136779808
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCCCCNc1nnc(-c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C14H18N4O2/c1-3-4-9-15-14-16-13(19)12(17-18-14)10-5-7-11(20-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,19)
InChIKeySZHZRXRJNLHOPG-UHFFFAOYSA-N
XLogP2.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779950
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
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-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197
3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 135476904
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779931
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-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135511625
3-[(2E)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136779808) is 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is CCCCNc1nnc(-c2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is SZHZRXRJNLHOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-4-9-15-14-16-13(19)12(17-18-14)10-5-7-11(20-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 274.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).