7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H14N4S2 — CID 75634389

IUPAC7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1ccc(C2CC(c3cccs3)=Nc3ncnn32)cc1
InChIInChI=1S/C16H14N4S2/c1-21-12-6-4-11(5-7-12)14-9-13(15-3-2-8-22-15)19-16-17-10-18-20(14)16/h2-8,10,14H,9H2,1H3
InChIKeyVWIWVWKYQAPLAA-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.18
Rot. Bonds3

About 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 75634389) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID75634389
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1ccc(C2CC(c3cccs3)=Nc3ncnn32)cc1
InChIInChI=1S/C16H14N4S2/c1-21-12-6-4-11(5-7-12)14-9-13(15-3-2-8-22-15)19-16-17-10-18-20(14)16/h2-8,10,14H,9H2,1H3
InChIKeyVWIWVWKYQAPLAA-UHFFFAOYSA-N
XLogP4.18
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 75634389) is 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1ccc(C2CC(c3cccs3)=Nc3ncnn32)cc1.
What is the InChIKey of 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VWIWVWKYQAPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-21-12-6-4-11(5-7-12)14-9-13(15-3-2-8-22-15)19-16-17-10-18-20(14)16/h2-8,10,14H,9H2,1H3.
What are the key properties of 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 326.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylphenyl)-5-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 75634389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).