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

C18H18N4O3S — CID 4624099

IUPAC5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3S/c1-23-14-7-11(8-15(24-2)17(14)25-3)13-9-12(16-5-4-6-26-16)21-18-19-10-20-22(13)18/h4-10,13H,1-3H3,(H,19,20,21)
InChIKeyFUTFJVOKJBAOBP-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.42
Rot. Bonds5

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

5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4624099) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4624099
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3S/c1-23-14-7-11(8-15(24-2)17(14)25-3)13-9-12(16-5-4-6-26-16)21-18-19-10-20-22(13)18/h4-10,13H,1-3H3,(H,19,20,21)
InChIKeyFUTFJVOKJBAOBP-UHFFFAOYSA-N
XLogP3.42
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4624099) is 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC.
What is the InChIKey of 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FUTFJVOKJBAOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-14-7-11(8-15(24-2)17(14)25-3)13-9-12(16-5-4-6-26-16)21-18-19-10-20-22(13)18/h4-10,13H,1-3H3,(H,19,20,21).
What are the key properties of 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 370.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4624099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).