5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C16H17N5OS — CID 2948332

IUPAC5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C16H17N5OS/c1-22-11-6-4-10(5-7-11)12-9-13(14-3-2-8-23-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20)
InChIKeyLIMYWNLUDQCDKK-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.08
Rot. Bonds3

About 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 2948332) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID2948332
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C16H17N5OS/c1-22-11-6-4-10(5-7-11)12-9-13(14-3-2-8-23-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20)
InChIKeyLIMYWNLUDQCDKK-UHFFFAOYSA-N
XLogP3.08
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 2948332) is 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is LIMYWNLUDQCDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-22-11-6-4-10(5-7-11)12-9-13(14-3-2-8-23-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20).
What are the key properties of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 327.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 2948332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).