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

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

1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135694575) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name	1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID	135694575
Molecular Formula	C27H32N4O3S
Molecular Weight	492.65 g/mol
Exact Mass	492.22
IUPAC Name	1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILES	CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3C)c(OC)c1)C(C(C)=O)=C(C)N2
InChI	InChI=1S/C27H32N4O3S/c1-6-7-14-35-27-29-26-28-18(3)24(19(4)32)25(31(26)30-27)20-12-13-22(23(15-20)33-5)34-16-21-11-9-8-10-17(21)2/h8-13,15,25H,6-7,14,16H2,1-5H3,(H,28,29,30)
InChIKey	WFKPWBIYJCLFRX-UHFFFAOYSA-N
XLogP	5.94
TPSA	78.27 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.94
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-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135694575) is 1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-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-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3C)c(OC)c1)C(C(C)=O)=C(C)N2.

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

The InChIKey is WFKPWBIYJCLFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-6-7-14-35-27-29-26-28-18(3)24(19(4)32)25(31(26)30-27)20-12-13-22(23(15-20)33-5)34-16-21-11-9-8-10-17(21)2/h8-13,15,25H,6-7,14,16H2,1-5H3,(H,28,29,30).

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

1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 492.65 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135694575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).