2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol

C22H18N4OS — CID 137256691

IUPAC2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol
SMILESCSc1ccc(C=Cc2nc(-c3ccccc3O)nc(-n3cccc3)n2)cc1
InChIInChI=1S/C22H18N4OS/c1-28-17-11-8-16(9-12-17)10-13-20-23-21(18-6-2-3-7-19(18)27)25-22(24-20)26-14-4-5-15-26/h2-15,27H,1H3
InChIKeyVMNRQDVSUJBMKV-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol

2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 137256691) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol
PubChem CID137256691
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol
SMILESCSc1ccc(C=Cc2nc(-c3ccccc3O)nc(-n3cccc3)n2)cc1
InChIInChI=1S/C22H18N4OS/c1-28-17-11-8-16(9-12-17)10-13-20-23-21(18-6-2-3-7-19(18)27)25-22(24-20)26-14-4-5-15-26/h2-15,27H,1H3
InChIKeyVMNRQDVSUJBMKV-UHFFFAOYSA-N
XLogP4.93
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol (CID 137256691) is 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol is CSc1ccc(C=Cc2nc(-c3ccccc3O)nc(-n3cccc3)n2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol?
The InChIKey is VMNRQDVSUJBMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-28-17-11-8-16(9-12-17)10-13-20-23-21(18-6-2-3-7-19(18)27)25-22(24-20)26-14-4-5-15-26/h2-15,27H,1H3.
What are the key properties of 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol?
2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 386.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrol-1-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 137256691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).