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

C25H25N3O2S — CID 42799376

IUPAC3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cccc(C)c3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C25H25N3O2S/c1-17-7-5-9-19(11-17)16-31-25-27-26-24(28(25)21-10-6-8-18(2)12-21)20-13-22(29-3)15-23(14-20)30-4/h5-15H,16H2,1-4H3
InChIKeyXFSXQVHNIYUXBT-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.86
Rot. Bonds7

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

3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 42799376) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID42799376
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cccc(C)c3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C25H25N3O2S/c1-17-7-5-9-19(11-17)16-31-25-27-26-24(28(25)21-10-6-8-18(2)12-21)20-13-22(29-3)15-23(14-20)30-4/h5-15H,16H2,1-4H3
InChIKeyXFSXQVHNIYUXBT-UHFFFAOYSA-N
XLogP5.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799377
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 42799376) is 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is COc1cc(OC)cc(-c2nnc(SCc3cccc(C)c3)n2-c2cccc(C)c2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is XFSXQVHNIYUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-7-5-9-19(11-17)16-31-25-27-26-24(28(25)21-10-6-8-18(2)12-21)20-13-22(29-3)15-23(14-20)30-4/h5-15H,16H2,1-4H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 431.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 42799376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).