3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

C13H16BrN3O2S — CID 17498848

IUPAC3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(C)n2C)c(OC)cc1Br
InChIInChI=1S/C13H16BrN3O2S/c1-8-15-16-13(17(8)2)20-7-9-5-12(19-4)10(14)6-11(9)18-3/h5-6H,7H2,1-4H3
InChIKeyULWCAYXFWJNSQX-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.20
Rot. Bonds5

About 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 17498848) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID17498848
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(C)n2C)c(OC)cc1Br
InChIInChI=1S/C13H16BrN3O2S/c1-8-15-16-13(17(8)2)20-7-9-5-12(19-4)10(14)6-11(9)18-3/h5-6H,7H2,1-4H3
InChIKeyULWCAYXFWJNSQX-UHFFFAOYSA-N
XLogP3.20
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17409066
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65322920
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 55223020
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
6-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301201
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 17498848) is 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is COc1cc(CSc2nnc(C)n2C)c(OC)cc1Br.
What is the InChIKey of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is ULWCAYXFWJNSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-8-15-16-13(17(8)2)20-7-9-5-12(19-4)10(14)6-11(9)18-3/h5-6H,7H2,1-4H3.
What are the key properties of 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 358.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 17498848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).