4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C24H20N4O2S — CID 4539172

IUPAC4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H20N4O2S/c1-29-21-11-7-19(8-12-21)23-26-27-24(28(23)20-9-13-22(30-2)14-10-20)31-16-18-5-3-17(15-25)4-6-18/h3-14H,16H2,1-2H3
InChIKeyPMWZFKSNHUXCCJ-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.12
Rot. Bonds7

About 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 4539172) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID4539172
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H20N4O2S/c1-29-21-11-7-19(8-12-21)23-26-27-24(28(23)20-9-13-22(30-2)14-10-20)31-16-18-5-3-17(15-25)4-6-18/h3-14H,16H2,1-2H3
InChIKeyPMWZFKSNHUXCCJ-UHFFFAOYSA-N
XLogP5.12
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971146
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 4539172) is 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is PMWZFKSNHUXCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-29-21-11-7-19(8-12-21)23-26-27-24(28(23)20-9-13-22(30-2)14-10-20)31-16-18-5-3-17(15-25)4-6-18/h3-14H,16H2,1-2H3.
What are the key properties of 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 428.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4539172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).