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

C23H18N4OS — CID 24622576

IUPAC2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCOc1ccc(-c2nc(SCc3ccc(-c4ccccc4C#N)cc3)n[nH]2)cc1
InChIInChI=1S/C23H18N4OS/c1-28-20-12-10-18(11-13-20)22-25-23(27-26-22)29-15-16-6-8-17(9-7-16)21-5-3-2-4-19(21)14-24/h2-13H,15H2,1H3,(H,25,26,27)
InChIKeyYDHOMPGLXRMPGZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.31
Rot. Bonds6

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

2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile (PubChem CID 24622576) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
PubChem CID24622576
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCOc1ccc(-c2nc(SCc3ccc(-c4ccccc4C#N)cc3)n[nH]2)cc1
InChIInChI=1S/C23H18N4OS/c1-28-20-12-10-18(11-13-20)22-25-23(27-26-22)29-15-16-6-8-17(9-7-16)21-5-3-2-4-19(21)14-24/h2-13H,15H2,1H3,(H,25,26,27)
InChIKeyYDHOMPGLXRMPGZ-UHFFFAOYSA-N
XLogP5.31
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile with MolForge

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Related Compounds

[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 17396320
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
4-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47080639
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661635
2-[4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenyl]benzonitrile
CID 21257477
4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 6458308

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile (CID 24622576) is 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile is COc1ccc(-c2nc(SCc3ccc(-c4ccccc4C#N)cc3)n[nH]2)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is YDHOMPGLXRMPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-28-20-12-10-18(11-13-20)22-25-23(27-26-22)29-15-16-6-8-17(9-7-16)21-5-3-2-4-19(21)14-24/h2-13H,15H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile?
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 398.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 24622576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).