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

C16H22N4O2 — CID 135561187

IUPAC3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(NCCCO)[nH]c2=O)cc1
InChIInChI=1S/C16H22N4O2/c1-11(2)13-6-4-12(5-7-13)10-14-15(22)18-16(20-19-14)17-8-3-9-21/h4-7,11,21H,3,8-10H2,1-2H3,(H2,17,18,20,22)
InChIKeyIYIDXIFDXKIKOL-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.67
Rot. Bonds7

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

3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561187) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561187
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(NCCCO)[nH]c2=O)cc1
InChIInChI=1S/C16H22N4O2/c1-11(2)13-6-4-12(5-7-13)10-14-15(22)18-16(20-19-14)17-8-3-9-21/h4-7,11,21H,3,8-10H2,1-2H3,(H2,17,18,20,22)
InChIKeyIYIDXIFDXKIKOL-UHFFFAOYSA-N
XLogP1.67
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
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-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
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
6-(4-fluorobenzyl)-3-[(3-hydroxypropyl)amino]-1,2,4-triazin-5(4H)-one
CID 135561188
6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
CID 135561202
6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one
CID 136779585
3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779631

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561187) is 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is CC(C)c1ccc(Cc2nnc(NCCCO)[nH]c2=O)cc1.
What is the InChIKey of 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is IYIDXIFDXKIKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11(2)13-6-4-12(5-7-13)10-14-15(22)18-16(20-19-14)17-8-3-9-21/h4-7,11,21H,3,8-10H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 302.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).