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

C7H12ClN5O2 — CID 118165995

IUPAC2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1nnc(Cl)c(N)n1
InChIInChI=1S/C7H12ClN5O2/c1-7(2-14,3-15)11-6-10-5(9)4(8)12-13-6/h14-15H,2-3H2,1H3,(H3,9,10,11,13)
InChIKeyJHFPLXYNLDLJEJ-UHFFFAOYSA-N
MW233.66 g/mol
LogP-0.74
Rot. Bonds4

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

2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol (PubChem CID 118165995) has the molecular formula C7H12ClN5O2 and a molecular weight of 233.66 g/mol. Its IUPAC name is 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol
PubChem CID118165995
Molecular FormulaC7H12ClN5O2
Molecular Weight233.66 g/mol
Exact Mass233.07
IUPAC Name2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1nnc(Cl)c(N)n1
InChIInChI=1S/C7H12ClN5O2/c1-7(2-14,3-15)11-6-10-5(9)4(8)12-13-6/h14-15H,2-3H2,1H3,(H3,9,10,11,13)
InChIKeyJHFPLXYNLDLJEJ-UHFFFAOYSA-N
XLogP-0.74
TPSA117.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol (CID 118165995) is 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol is CC(CO)(CO)Nc1nnc(Cl)c(N)n1.
What is the InChIKey of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol?
The InChIKey is JHFPLXYNLDLJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN5O2/c1-7(2-14,3-15)11-6-10-5(9)4(8)12-13-6/h14-15H,2-3H2,1H3,(H3,9,10,11,13).
What are the key properties of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol?
2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol has a molecular weight of 233.66 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 118165995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).