6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one

C16H20N4O — CID 135561172

IUPAC6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one
SMILESC=CCNc1nnc(Cc2ccc(C(C)C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H20N4O/c1-4-9-17-16-18-15(21)14(19-20-16)10-12-5-7-13(8-6-12)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H2,17,18,20,21)
InChIKeyPDDSRJYNNJFSLF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.48
Rot. Bonds6

About 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one

6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135561172) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one
PubChem CID135561172
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one
SMILESC=CCNc1nnc(Cc2ccc(C(C)C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H20N4O/c1-4-9-17-16-18-15(21)14(19-20-16)10-12-5-7-13(8-6-12)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H2,17,18,20,21)
InChIKeyPDDSRJYNNJFSLF-UHFFFAOYSA-N
XLogP2.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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-(cyclohexylamino)-6-(4-methylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135760284
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 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one (CID 135561172) is 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one is C=CCNc1nnc(Cc2ccc(C(C)C)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is PDDSRJYNNJFSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-4-9-17-16-18-15(21)14(19-20-16)10-12-5-7-13(8-6-12)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H2,17,18,20,21).
What are the key properties of 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 284.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-propan-2-ylphenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).