3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one

C17H22N4O — CID 135760284

IUPAC3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C17H22N4O/c1-12-7-9-13(10-8-12)11-15-16(22)19-17(21-20-15)18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,18,19,21,22)
InChIKeyWCEJESOJICLWDL-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.81
Rot. Bonds4

About 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135760284) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135760284
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C17H22N4O/c1-12-7-9-13(10-8-12)11-15-16(22)19-17(21-20-15)18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,18,19,21,22)
InChIKeyWCEJESOJICLWDL-UHFFFAOYSA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561187
6-Benzyl-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652589
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
3-(allylamino)-6-[(p-fluorophenyl)methyl]-1,2,4-triazin-5(4H)-one
CID 135561173
3-(allylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
6-methyl-3-[(2-phenylethyl)amino]-1,2,4-triazin-5(4H)-one
CID 135449193
3-(morpholin-4-yl)-6-[4-(propan-2-yl)benzyl]-1,2,4-triazin-5(4H)-one
CID 135561216
3-(cyclopentylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561123
3-(2-morpholin-4-ylethylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561235
3-(cyclopentylamino)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135561124
6-Benzyl-3-[(1-phenylethyl)amino]-1,2,4-triazin-5-ol
CID 135651883

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135760284) is 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one is Cc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1.
What is the InChIKey of 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is WCEJESOJICLWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-7-9-13(10-8-12)11-15-16(22)19-17(21-20-15)18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,18,19,21,22).
What are the key properties of 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 298.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135760284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).