3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole

C22H19N3OS — CID 7906363

IUPAC3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C22H19N3OS/c1-26-19-14-12-18(13-15-19)21-23-22(25-24-21)27-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,24,25)
InChIKeyVBMLHLBYDOJOLT-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.36
Rot. Bonds6

About 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole

3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 7906363) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID7906363
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C22H19N3OS/c1-26-19-14-12-18(13-15-19)21-23-22(25-24-21)27-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,24,25)
InChIKeyVBMLHLBYDOJOLT-UHFFFAOYSA-N
XLogP5.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7896671
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide
CID 1383699
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 112796264
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7896650
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9458841
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
1-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 110885759
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 7906363) is 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is VBMLHLBYDOJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-26-19-14-12-18(13-15-19)21-23-22(25-24-21)27-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,24,25).
What are the key properties of 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 373.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7906363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).