2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol

C19H21N3OS — CID 803247

IUPAC2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESCc1cc(C)c(CSc2nnc(-c3ccccc3O)n2C)c(C)c1
InChIInChI=1S/C19H21N3OS/c1-12-9-13(2)16(14(3)10-12)11-24-19-21-20-18(22(19)4)15-7-5-6-8-17(15)23/h5-10,23H,11H2,1-4H3
InChIKeyMRKJFNBPRUUYHQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.41
Rot. Bonds4

About 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol

2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol (PubChem CID 803247) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
PubChem CID803247
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESCc1cc(C)c(CSc2nnc(-c3ccccc3O)n2C)c(C)c1
InChIInChI=1S/C19H21N3OS/c1-12-9-13(2)16(14(3)10-12)11-24-19-21-20-18(22(19)4)15-7-5-6-8-17(15)23/h5-10,23H,11H2,1-4H3
InChIKeyMRKJFNBPRUUYHQ-UHFFFAOYSA-N
XLogP4.41
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol (CID 803247) is 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol is Cc1cc(C)c(CSc2nnc(-c3ccccc3O)n2C)c(C)c1.
What is the InChIKey of 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
The InChIKey is MRKJFNBPRUUYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12-9-13(2)16(14(3)10-12)11-24-19-21-20-18(22(19)4)15-7-5-6-8-17(15)23/h5-10,23H,11H2,1-4H3.
What are the key properties of 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol has a molecular weight of 339.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 803247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).