4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole

C16H15N3S — CID 155653562

IUPAC4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole
SMILESCc1ccc(-c2ccc(Sc3cn[nH]n3)cc2)c(C)c1
InChIInChI=1S/C16H15N3S/c1-11-3-8-15(12(2)9-11)13-4-6-14(7-5-13)20-16-10-17-19-18-16/h3-10H,1-2H3,(H,17,18,19)
InChIKeyOHCUUNUMAZNVQS-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.24
Rot. Bonds3

About 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole

4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole (PubChem CID 155653562) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole.

Molecular Properties

Compound Name4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole
PubChem CID155653562
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole
SMILESCc1ccc(-c2ccc(Sc3cn[nH]n3)cc2)c(C)c1
InChIInChI=1S/C16H15N3S/c1-11-3-8-15(12(2)9-11)13-4-6-14(7-5-13)20-16-10-17-19-18-16/h3-10H,1-2H3,(H,17,18,19)
InChIKeyOHCUUNUMAZNVQS-UHFFFAOYSA-N
XLogP4.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenylsulfanyl-2H-triazole
CID 10012465
4-phenylsulfanyl-2H-triazole;silver
CID 87874372
1-(4-bromophenyl)-2,4-dimethylbenzene
CID 83659015
5-[4-(2,4-dimethylphenyl)-2-methylphenyl]-1,3-difluoro-2-methylbenzene
CID 59787642
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
1-[4-(2,3-dimethylphenyl)phenyl]-2,4-dimethylbenzene
CID 144502475
1,6-dimethylazulene
CID 10855725
1-[3-(2,4-dimethylphenyl)phenyl]-2,4-dimethylbenzene
CID 90996196
1-(2,4-dimethylphenyl)-3,5-diphenylbenzene
CID 20766179
1-[4-(2,4-dimethylphenyl)phenyl]ethanamine
CID 61033767
tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate
CID 170161835
N'-[4-(2,4-dimethylphenyl)phenyl]-N-phenylethane-1,2-diamine
CID 91121250

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole (CID 155653562) is 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole is Cc1ccc(-c2ccc(Sc3cn[nH]n3)cc2)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole?
The InChIKey is OHCUUNUMAZNVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-3-8-15(12(2)9-11)13-4-6-14(7-5-13)20-16-10-17-19-18-16/h3-10H,1-2H3,(H,17,18,19).
What are the key properties of 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole?
4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole has a molecular weight of 281.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylphenyl)phenyl]sulfanyl-2H-triazole is sourced from PubChem (CID 155653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).