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

C17H18N4O2S — CID 3362012

IUPAC7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OC)c(C2CC(c3cccs3)Nc3ncnn32)c1
InChIInChI=1S/C17H18N4O2S/c1-22-11-5-6-15(23-2)12(8-11)14-9-13(16-4-3-7-24-16)20-17-18-10-19-21(14)17/h3-8,10,13-14H,9H2,1-2H3,(H,18,19,20)
InChIKeyMMDOFDQAJZBIFV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.50
Rot. Bonds4

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

7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3362012) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3362012
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OC)c(C2CC(c3cccs3)Nc3ncnn32)c1
InChIInChI=1S/C17H18N4O2S/c1-22-11-5-6-15(23-2)12(8-11)14-9-13(16-4-3-7-24-16)20-17-18-10-19-21(14)17/h3-8,10,13-14H,9H2,1-2H3,(H,18,19,20)
InChIKeyMMDOFDQAJZBIFV-UHFFFAOYSA-N
XLogP3.50
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3362012) is 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(OC)c(C2CC(c3cccs3)Nc3ncnn32)c1.
What is the InChIKey of 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MMDOFDQAJZBIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-11-5-6-15(23-2)12(8-11)14-9-13(16-4-3-7-24-16)20-17-18-10-19-21(14)17/h3-8,10,13-14H,9H2,1-2H3,(H,18,19,20).
What are the key properties of 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 342.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3362012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).