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

C16H18N6S — CID 167803379

IUPAC5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESc1ccc(-c2cc(NCC3CSCCN3)n3ncnc3n2)cc1
InChIInChI=1S/C16H18N6S/c1-2-4-12(5-3-1)14-8-15(22-16(21-14)19-11-20-22)18-9-13-10-23-7-6-17-13/h1-5,8,11,13,17-18H,6-7,9-10H2
InChIKeyYTIMARYVDVDAQZ-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.91
Rot. Bonds4

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

5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 167803379) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID167803379
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESc1ccc(-c2cc(NCC3CSCCN3)n3ncnc3n2)cc1
InChIInChI=1S/C16H18N6S/c1-2-4-12(5-3-1)14-8-15(22-16(21-14)19-11-20-22)18-9-13-10-23-7-6-17-13/h1-5,8,11,13,17-18H,6-7,9-10H2
InChIKeyYTIMARYVDVDAQZ-UHFFFAOYSA-N
XLogP1.91
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 167803379) is 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is c1ccc(-c2cc(NCC3CSCCN3)n3ncnc3n2)cc1.
What is the InChIKey of 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YTIMARYVDVDAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-2-4-12(5-3-1)14-8-15(22-16(21-14)19-11-20-22)18-9-13-10-23-7-6-17-13/h1-5,8,11,13,17-18H,6-7,9-10H2.
What are the key properties of 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 326.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 167803379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).