2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C22H22N4OS — CID 135300341

IUPAC2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCSc1nc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C22H22N4OS/c1-3-4-14-28-22-24-21-23-19(16-10-12-18(27-2)13-11-16)15-20(26(21)25-22)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3
InChIKeyVICMHIBXURTXNF-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.36
Rot. Bonds7

About 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135300341) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135300341
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCSc1nc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C22H22N4OS/c1-3-4-14-28-22-24-21-23-19(16-10-12-18(27-2)13-11-16)15-20(26(21)25-22)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3
InChIKeyVICMHIBXURTXNF-UHFFFAOYSA-N
XLogP5.36
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135300341) is 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCSc1nc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)n2n1.
What is the InChIKey of 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VICMHIBXURTXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-3-4-14-28-22-24-21-23-19(16-10-12-18(27-2)13-11-16)15-20(26(21)25-22)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 390.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135300341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).