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

C16H20BrN3O2S — CID 8724378

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cc(OC)c(OC)cc2Br)nnc1C1CC1
InChIInChI=1S/C16H20BrN3O2S/c1-4-20-15(10-5-6-10)18-19-16(20)23-9-11-7-13(21-2)14(22-3)8-12(11)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyJDJUZMYCHHCRBK-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.25
Rot. Bonds7

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

3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole (PubChem CID 8724378) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
PubChem CID8724378
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2cc(OC)c(OC)cc2Br)nnc1C1CC1
InChIInChI=1S/C16H20BrN3O2S/c1-4-20-15(10-5-6-10)18-19-16(20)23-9-11-7-13(21-2)14(22-3)8-12(11)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyJDJUZMYCHHCRBK-UHFFFAOYSA-N
XLogP4.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

1-[3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 8723827
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 47115164
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135585229
3,4-dicyclopropyl-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 9027504
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 8724282
3-(2-bromoprop-2-enylsulfanyl)-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 52727937
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 27739189
3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
CID 78885687
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole (CID 8724378) is 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole is CCn1c(SCc2cc(OC)c(OC)cc2Br)nnc1C1CC1.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
The InChIKey is JDJUZMYCHHCRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-4-20-15(10-5-6-10)18-19-16(20)23-9-11-7-13(21-2)14(22-3)8-12(11)17/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole has a molecular weight of 398.33 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 8724378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).