3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol

C9H12ClN5O2 — CID 102918962

IUPAC3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1cc(Cl)nc2ncnn12
InChIInChI=1S/C9H12ClN5O2/c1-9(17,4-16)3-11-7-2-6(10)14-8-12-5-13-15(7)8/h2,5,11,16-17H,3-4H2,1H3
InChIKeyAFQQXPBYHRLSDO-UHFFFAOYSA-N
MW257.68 g/mol
LogP-0.07
Rot. Bonds4

About 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol

3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 102918962) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol
PubChem CID102918962
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1cc(Cl)nc2ncnn12
InChIInChI=1S/C9H12ClN5O2/c1-9(17,4-16)3-11-7-2-6(10)14-8-12-5-13-15(7)8/h2,5,11,16-17H,3-4H2,1H3
InChIKeyAFQQXPBYHRLSDO-UHFFFAOYSA-N
XLogP-0.07
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol (CID 102918962) is 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNc1cc(Cl)nc2ncnn12.
What is the InChIKey of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is AFQQXPBYHRLSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c1-9(17,4-16)3-11-7-2-6(10)14-8-12-5-13-15(7)8/h2,5,11,16-17H,3-4H2,1H3.
What are the key properties of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol?
3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 257.68 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 102918962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).