3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol

C15H29N3O2 — CID 138739557

IUPAC3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol
SMILESCCCCC(CC(O)OC(C)(C)C)C1=NNC(C)=NC1
InChIInChI=1S/C15H29N3O2/c1-6-7-8-12(9-14(19)20-15(3,4)5)13-10-16-11(2)17-18-13/h12,14,19H,6-10H2,1-5H3,(H,16,17)
InChIKeyDWHVHTSZONVHHL-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.69
Rot. Bonds7

About 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol

3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol (PubChem CID 138739557) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol.

Molecular Properties

Compound Name3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol
PubChem CID138739557
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol
SMILESCCCCC(CC(O)OC(C)(C)C)C1=NNC(C)=NC1
InChIInChI=1S/C15H29N3O2/c1-6-7-8-12(9-14(19)20-15(3,4)5)13-10-16-11(2)17-18-13/h12,14,19H,6-10H2,1-5H3,(H,16,17)
InChIKeyDWHVHTSZONVHHL-UHFFFAOYSA-N
XLogP2.69
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol
CID 134572706
2-(3,5-dimethylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 126496721
5,5-dimethylnonane;5-methylnonane
CID 158755954
3,3-dimethyl-4-propyloctane
CID 57491237
4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 88961632
2-amino-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 89297728
1-butoxy-2-[(2-methylpropan-2-yl)oxy]butane
CID 142260461
2,2,7-trimethylundecane
CID 57491501
19-[(2-methylpropan-2-yl)oxy]heptatriacontane
CID 164814152
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
CID 58666215

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol?
The IUPAC name of 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol (CID 138739557) is 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol.
What is the SMILES notation for 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol?
The canonical SMILES for 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol is CCCCC(CC(O)OC(C)(C)C)C1=NNC(C)=NC1.
What is the InChIKey of 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol?
The InChIKey is DWHVHTSZONVHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-6-7-8-12(9-14(19)20-15(3,4)5)13-10-16-11(2)17-18-13/h12,14,19H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol?
3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol has a molecular weight of 283.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dihydro-1,2,4-triazin-6-yl)-1-[(2-methylpropan-2-yl)oxy]heptan-1-ol is sourced from PubChem (CID 138739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).