3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C19H24N4O2 — CID 136780178

IUPAC3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NCCC3=CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C19H24N4O2/c1-25-16-9-7-15(8-10-16)13-17-18(24)21-19(23-22-17)20-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-13H2,1H3,(H2,20,21,23,24)
InChIKeyLBRZQZLIAAAAFL-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.07
Rot. Bonds7

About 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136780178) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136780178
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NCCC3=CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C19H24N4O2/c1-25-16-9-7-15(8-10-16)13-17-18(24)21-19(23-22-17)20-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-13H2,1H3,(H2,20,21,23,24)
InChIKeyLBRZQZLIAAAAFL-UHFFFAOYSA-N
XLogP3.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779931
3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 135476904
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112856556
3-(azepan-1-yl)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779789
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
3-[2-(4-methoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135612014
3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one
CID 135780917
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
CID 5147026
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136780178) is 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(NCCC3=CCCCC3)[nH]c2=O)cc1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is LBRZQZLIAAAAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-25-16-9-7-15(8-10-16)13-17-18(24)21-19(23-22-17)20-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-13H2,1H3,(H2,20,21,23,24).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 340.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).