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

C17H18N4OS — CID 3459315

IUPAC7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1C1CC(c2cccs2)Nc2ncnn21
InChIInChI=1S/C17H18N4OS/c1-2-22-15-7-4-3-6-12(15)14-10-13(16-8-5-9-23-16)20-17-18-11-19-21(14)17/h3-9,11,13-14H,2,10H2,1H3,(H,18,19,20)
InChIKeyDFOPBRFCKSNFES-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.88
Rot. Bonds4

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

7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3459315) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3459315
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1C1CC(c2cccs2)Nc2ncnn21
InChIInChI=1S/C17H18N4OS/c1-2-22-15-7-4-3-6-12(15)14-10-13(16-8-5-9-23-16)20-17-18-11-19-21(14)17/h3-9,11,13-14H,2,10H2,1H3,(H,18,19,20)
InChIKeyDFOPBRFCKSNFES-UHFFFAOYSA-N
XLogP3.88
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3459315) is 7-(2-ethoxyphenyl)-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-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccccc1C1CC(c2cccs2)Nc2ncnn21.
What is the InChIKey of 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DFOPBRFCKSNFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-22-15-7-4-3-6-12(15)14-10-13(16-8-5-9-23-16)20-17-18-11-19-21(14)17/h3-9,11,13-14H,2,10H2,1H3,(H,18,19,20).
What are the key properties of 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 326.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3459315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).