1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C18H19N3S — CID 675235

IUPAC1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N3S/c1-14-3-7-16(8-4-14)11-21-18(19-13-20-21)22-12-17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyZFMMVAAIAQZPNN-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.24
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 675235) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID675235
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N3S/c1-14-3-7-16(8-4-14)11-21-18(19-13-20-21)22-12-17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyZFMMVAAIAQZPNN-UHFFFAOYSA-N
XLogP4.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 675235) is 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZFMMVAAIAQZPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-14-3-7-16(8-4-14)11-21-18(19-13-20-21)22-12-17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 675235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).