2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol

C14H17Cl2N5O3S — CID 118166026

IUPAC2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol
SMILESCC(CS(=O)(=O)CCO)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H17Cl2N5O3S/c1-8(7-25(23,24)6-5-22)18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4,8,22H,5-7H2,1H3,(H3,17,18,19,21)
InChIKeyCGROFZOENIDOBI-UHFFFAOYSA-N
MW406.30 g/mol
LogP1.64
Rot. Bonds7

About 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol (PubChem CID 118166026) has the molecular formula C14H17Cl2N5O3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol
PubChem CID118166026
Molecular FormulaC14H17Cl2N5O3S
Molecular Weight406.30 g/mol
Exact Mass405.04
IUPAC Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol
SMILESCC(CS(=O)(=O)CCO)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H17Cl2N5O3S/c1-8(7-25(23,24)6-5-22)18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4,8,22H,5-7H2,1H3,(H3,17,18,19,21)
InChIKeyCGROFZOENIDOBI-UHFFFAOYSA-N
XLogP1.64
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol?
The IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol (CID 118166026) is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol.
What is the SMILES notation for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol?
The canonical SMILES for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol is CC(CS(=O)(=O)CCO)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol?
The InChIKey is CGROFZOENIDOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O3S/c1-8(7-25(23,24)6-5-22)18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4,8,22H,5-7H2,1H3,(H3,17,18,19,21).
What are the key properties of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol?
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol has a molecular weight of 406.30 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propylsulfonyl]ethanol is sourced from PubChem (CID 118166026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).