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

C9H16ClN5O2 — CID 118166083

IUPAC2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol
SMILESCC(C)(COCCO)Nc1nnc(Cl)c(N)n1
InChIInChI=1S/C9H16ClN5O2/c1-9(2,5-17-4-3-16)13-8-12-7(11)6(10)14-15-8/h16H,3-5H2,1-2H3,(H3,11,12,13,15)
InChIKeyOKUCVJDBQRTPTB-UHFFFAOYSA-N
MW261.71 g/mol
LogP0.31
Rot. Bonds6

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

2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol (PubChem CID 118166083) has the molecular formula C9H16ClN5O2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol
PubChem CID118166083
Molecular FormulaC9H16ClN5O2
Molecular Weight261.71 g/mol
Exact Mass261.10
IUPAC Name2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol
SMILESCC(C)(COCCO)Nc1nnc(Cl)c(N)n1
InChIInChI=1S/C9H16ClN5O2/c1-9(2,5-17-4-3-16)13-8-12-7(11)6(10)14-15-8/h16H,3-5H2,1-2H3,(H3,11,12,13,15)
InChIKeyOKUCVJDBQRTPTB-UHFFFAOYSA-N
XLogP0.31
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol?
The IUPAC name of 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol (CID 118166083) is 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol.
What is the SMILES notation for 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol?
The canonical SMILES for 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol is CC(C)(COCCO)Nc1nnc(Cl)c(N)n1.
What is the InChIKey of 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol?
The InChIKey is OKUCVJDBQRTPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O2/c1-9(2,5-17-4-3-16)13-8-12-7(11)6(10)14-15-8/h16H,3-5H2,1-2H3,(H3,11,12,13,15).
What are the key properties of 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol?
2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol has a molecular weight of 261.71 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropoxy]ethanol is sourced from PubChem (CID 118166083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).