7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H16N4OS — CID 3236431

IUPAC7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3cccs3)Nc3ncnn32)c1
InChIInChI=1S/C16H16N4OS/c1-21-12-5-2-4-11(8-12)14-9-13(15-6-3-7-22-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)
InChIKeySOABXNVIYMJKGZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.49
Rot. Bonds3

About 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3236431) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3236431
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3cccs3)Nc3ncnn32)c1
InChIInChI=1S/C16H16N4OS/c1-21-12-5-2-4-11(8-12)14-9-13(15-6-3-7-22-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)
InChIKeySOABXNVIYMJKGZ-UHFFFAOYSA-N
XLogP3.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3236431) is 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2CC(c3cccs3)Nc3ncnn32)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SOABXNVIYMJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-21-12-5-2-4-11(8-12)14-9-13(15-6-3-7-22-15)19-16-17-10-18-20(14)16/h2-8,10,13-14H,9H2,1H3,(H,17,18,19).
What are the key properties of 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 312.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3236431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).