1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone

C15H22N4O2 — CID 142742097

IUPAC1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(OC(C)C)c(N)cc2C)C=N1
InChIInChI=1S/C15H22N4O2/c1-10(2)21-15-8-14(11(3)7-13(15)16)18-5-6-19(12(4)20)17-9-18/h7-10H,5-6,16H2,1-4H3
InChIKeyMELRNKYAWDWOAV-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.98
Rot. Bonds3

About 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone

1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone (PubChem CID 142742097) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone
PubChem CID142742097
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(OC(C)C)c(N)cc2C)C=N1
InChIInChI=1S/C15H22N4O2/c1-10(2)21-15-8-14(11(3)7-13(15)16)18-5-6-19(12(4)20)17-9-18/h7-10H,5-6,16H2,1-4H3
InChIKeyMELRNKYAWDWOAV-UHFFFAOYSA-N
XLogP1.98
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-yloxyaniline
CID 135211742
4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)-2-propan-2-yloxyaniline
CID 142742094
3-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 135320625
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
CID 145172703
2,4-dimethyl-5-propan-2-yloxyaniline;methanol
CID 167518125
6-propan-2-yloxy-1H-isoindol-5-amine
CID 159530417
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(azepan-1-yl)prop-2-en-1-one
CID 82153453
4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
CID 138678702
1-(6-amino-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048475
(2R,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dicyclopropyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175227280
tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678701
2-(4-amino-2,5-dimethylphenoxy)propanamide
CID 63181130

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone (CID 142742097) is 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(OC(C)C)c(N)cc2C)C=N1.
What is the InChIKey of 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone?
The InChIKey is MELRNKYAWDWOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10(2)21-15-8-14(11(3)7-13(15)16)18-5-6-19(12(4)20)17-9-18/h7-10H,5-6,16H2,1-4H3.
What are the key properties of 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone?
1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone has a molecular weight of 290.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-5,6-dihydro-1,2,4-triazin-1-yl]ethanone is sourced from PubChem (CID 142742097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).