N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H18N6S — CID 166270993

IUPACN-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESc1cc(CN2CCSCC2)cc(Nc2ccnc3ncnn23)c1
InChIInChI=1S/C16H18N6S/c1-2-13(11-21-6-8-23-9-7-21)10-14(3-1)20-15-4-5-17-16-18-12-19-22(15)16/h1-5,10,12,20H,6-9,11H2
InChIKeyIJMBGLIKEMCGGU-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.42
Rot. Bonds4

About N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 166270993) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID166270993
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESc1cc(CN2CCSCC2)cc(Nc2ccnc3ncnn23)c1
InChIInChI=1S/C16H18N6S/c1-2-13(11-21-6-8-23-9-7-21)10-14(3-1)20-15-4-5-17-16-18-12-19-22(15)16/h1-5,10,12,20H,6-9,11H2
InChIKeyIJMBGLIKEMCGGU-UHFFFAOYSA-N
XLogP2.42
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 166270993) is N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is c1cc(CN2CCSCC2)cc(Nc2ccnc3ncnn23)c1.
What is the InChIKey of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IJMBGLIKEMCGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-2-13(11-21-6-8-23-9-7-21)10-14(3-1)20-15-4-5-17-16-18-12-19-22(15)16/h1-5,10,12,20H,6-9,11H2.
What are the key properties of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 326.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 166270993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).