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

C16H14N4OS — CID 3817008

IUPAC5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C16H14N4OS/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)20-16(19-13)17-10-18-20/h2-10,14H,1H3,(H,17,18,19)
InChIKeyCMIFCKMWXAZVJK-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.40
Rot. Bonds3

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

5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3817008) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3817008
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C16H14N4OS/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)20-16(19-13)17-10-18-20/h2-10,14H,1H3,(H,17,18,19)
InChIKeyCMIFCKMWXAZVJK-UHFFFAOYSA-N
XLogP3.40
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3817008) is 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CMIFCKMWXAZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)20-16(19-13)17-10-18-20/h2-10,14H,1H3,(H,17,18,19).
What are the key properties of 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3817008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).