1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

About 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135694482) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name	1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID	135694482
Molecular Formula	C25H36N4O3S
Molecular Weight	472.66 g/mol
Exact Mass	472.25
IUPAC Name	1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILES	CCCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc(SCCCC)nn32)cc1OC
InChI	InChI=1S/C25H36N4O3S/c1-6-8-10-11-14-32-20-13-12-19(16-21(20)31-5)23-22(18(4)30)17(3)26-24-27-25(28-29(23)24)33-15-9-7-2/h12-13,16,23H,6-11,14-15H2,1-5H3,(H,26,27,28)
InChIKey	TVKARTKNDYFCPK-UHFFFAOYSA-N
XLogP	6.02
TPSA	78.27 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135694482) is 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc(SCCCC)nn32)cc1OC.

What is the InChIKey of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is TVKARTKNDYFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-6-8-10-11-14-32-20-13-12-19(16-21(20)31-5)23-22(18(4)30)17(3)26-24-27-25(28-29(23)24)33-15-9-7-2/h12-13,16,23H,6-11,14-15H2,1-5H3,(H,26,27,28).

What are the key properties of 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 472.66 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135694482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).