3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole

C22H20BrN3OS — CID 4028342

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
SMILESCc1c(OCc2nnc(SCc3ccc(Br)cc3)n2C)ccc2ccccc12
InChIInChI=1S/C22H20BrN3OS/c1-15-19-6-4-3-5-17(19)9-12-20(15)27-13-21-24-25-22(26(21)2)28-14-16-7-10-18(23)11-8-16/h3-12H,13-14H2,1-2H3
InChIKeyAZUOZEOCCVQKSF-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.91
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole (PubChem CID 4028342) has the molecular formula C22H20BrN3OS and a molecular weight of 454.39 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
PubChem CID4028342
Molecular FormulaC22H20BrN3OS
Molecular Weight454.39 g/mol
Exact Mass453.05
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
SMILESCc1c(OCc2nnc(SCc3ccc(Br)cc3)n2C)ccc2ccccc12
InChIInChI=1S/C22H20BrN3OS/c1-15-19-6-4-3-5-17(19)9-12-20(15)27-13-21-24-25-22(26(21)2)28-14-16-7-10-18(23)11-8-16/h3-12H,13-14H2,1-2H3
InChIKeyAZUOZEOCCVQKSF-UHFFFAOYSA-N
XLogP5.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019434
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
CID 4519451
2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126362766
3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-(1-benzofuran-2-yl)-5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 126336194
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
3-[(4-bromophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643474
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole (CID 4028342) is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole is Cc1c(OCc2nnc(SCc3ccc(Br)cc3)n2C)ccc2ccccc12.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
The InChIKey is AZUOZEOCCVQKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3OS/c1-15-19-6-4-3-5-17(19)9-12-20(15)27-13-21-24-25-22(26(21)2)28-14-16-7-10-18(23)11-8-16/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole has a molecular weight of 454.39 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole is sourced from PubChem (CID 4028342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).