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

C24H20N4OS — CID 37086464

IUPAC4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C24H20N4OS/c1-17-7-13-20(14-8-17)28-23(21-5-3-4-6-22(21)29-2)26-27-24(28)30-16-19-11-9-18(15-25)10-12-19/h3-14H,16H2,1-2H3
InChIKeyCCIQHVHWZKDXOG-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.42
Rot. Bonds6

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

4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 37086464) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID37086464
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C24H20N4OS/c1-17-7-13-20(14-8-17)28-23(21-5-3-4-6-22(21)29-2)26-27-24(28)30-16-19-11-9-18(15-25)10-12-19/h3-14H,16H2,1-2H3
InChIKeyCCIQHVHWZKDXOG-UHFFFAOYSA-N
XLogP5.42
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
4-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16509567
6-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55392523
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42798509
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793903
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782426

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 37086464) is 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is COc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is CCIQHVHWZKDXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-17-7-13-20(14-8-17)28-23(21-5-3-4-6-22(21)29-2)26-27-24(28)30-16-19-11-9-18(15-25)10-12-19/h3-14H,16H2,1-2H3.
What are the key properties of 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 412.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 37086464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).