3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol

C17H22Cl2N6O3 — CID 123597264

IUPAC3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol
SMILESNc1nc(N2CCN(CC(O)CO)C(CO)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C17H22Cl2N6O3/c18-13-3-1-2-12(14(13)19)15-16(20)21-17(23-22-15)25-5-4-24(7-11(28)9-27)10(6-25)8-26/h1-3,10-11,26-28H,4-9H2,(H2,20,21,23)
InChIKeyWSTOTKAEWSYFCG-UHFFFAOYSA-N
MW429.31 g/mol
LogP0.26
Rot. Bonds6

About 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol

3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol (PubChem CID 123597264) has the molecular formula C17H22Cl2N6O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol
PubChem CID123597264
Molecular FormulaC17H22Cl2N6O3
Molecular Weight429.31 g/mol
Exact Mass428.11
IUPAC Name3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol
SMILESNc1nc(N2CCN(CC(O)CO)C(CO)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C17H22Cl2N6O3/c18-13-3-1-2-12(14(13)19)15-16(20)21-17(23-22-15)25-5-4-24(7-11(28)9-27)10(6-25)8-26/h1-3,10-11,26-28H,4-9H2,(H2,20,21,23)
InChIKeyWSTOTKAEWSYFCG-UHFFFAOYSA-N
XLogP0.26
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 118190245
1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol
CID 118166275
(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 118166329
6-(2,3-dichlorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 160542934
(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol
CID 126653273
6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride
CID 126643423
(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol
CID 118166204
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 66873404
cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid
CID 73437652
dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 159531165
4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
CID 147018459
dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 159429016

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol (CID 123597264) is 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol is Nc1nc(N2CCN(CC(O)CO)C(CO)C2)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol?
The InChIKey is WSTOTKAEWSYFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O3/c18-13-3-1-2-12(14(13)19)15-16(20)21-17(23-22-15)25-5-4-24(7-11(28)9-27)10(6-25)8-26/h1-3,10-11,26-28H,4-9H2,(H2,20,21,23).
What are the key properties of 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol?
3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol has a molecular weight of 429.31 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 123597264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).