5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H16N4OS — CID 3459326

IUPAC5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3sccc3C)n3ncnc3N2)cc1
InChIInChI=1S/C17H16N4OS/c1-11-7-8-23-16(11)15-9-14(20-17-18-10-19-21(15)17)12-3-5-13(22-2)6-4-12/h3-10,15H,1-2H3,(H,18,19,20)
InChIKeyQEUYRQIWAYYBRA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.71
Rot. Bonds3

About 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3459326) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3459326
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3sccc3C)n3ncnc3N2)cc1
InChIInChI=1S/C17H16N4OS/c1-11-7-8-23-16(11)15-9-14(20-17-18-10-19-21(15)17)12-3-5-13(22-2)6-4-12/h3-10,15H,1-2H3,(H,18,19,20)
InChIKeyQEUYRQIWAYYBRA-UHFFFAOYSA-N
XLogP3.71
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3459326) is 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3sccc3C)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QEUYRQIWAYYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-7-8-23-16(11)15-9-14(20-17-18-10-19-21(15)17)12-3-5-13(22-2)6-4-12/h3-10,15H,1-2H3,(H,18,19,20).
What are the key properties of 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 324.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3459326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).