3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C24H23N3S — CID 2048039

IUPAC3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cccc(C)c3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N3S/c1-17-7-11-21(12-8-17)23-25-26-24(27(23)22-13-9-18(2)10-14-22)28-16-20-6-4-5-19(3)15-20/h4-15H,16H2,1-3H3
InChIKeyVCCNJKUBLJJTMJ-UHFFFAOYSA-N
MW385.54 g/mol
LogP6.15
Rot. Bonds5

About 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2048039) has the molecular formula C24H23N3S and a molecular weight of 385.54 g/mol. Its IUPAC name is 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2048039
Molecular FormulaC24H23N3S
Molecular Weight385.54 g/mol
Exact Mass385.16
IUPAC Name3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cccc(C)c3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N3S/c1-17-7-11-21(12-8-17)23-25-26-24(27(23)22-13-9-18(2)10-14-22)28-16-20-6-4-5-19(3)15-20/h4-15H,16H2,1-3H3
InChIKeyVCCNJKUBLJJTMJ-UHFFFAOYSA-N
XLogP6.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799376
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 2048039) is 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(-c2nnc(SCc3cccc(C)c3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is VCCNJKUBLJJTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3S/c1-17-7-11-21(12-8-17)23-25-26-24(27(23)22-13-9-18(2)10-14-22)28-16-20-6-4-5-19(3)15-20/h4-15H,16H2,1-3H3.
What are the key properties of 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 385.54 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2048039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).