3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole

C14H16BrN3OS — CID 8631361

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
SMILESCOc1ccc(Br)cc1CSc1nnc(C)n1C1CC1
InChIInChI=1S/C14H16BrN3OS/c1-9-16-17-14(18(9)12-4-5-12)20-8-10-7-11(15)3-6-13(10)19-2/h3,6-7,12H,4-5,8H2,1-2H3
InChIKeyFHVKRWUYSAUVCT-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.98
Rot. Bonds5

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

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole (PubChem CID 8631361) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
PubChem CID8631361
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
SMILESCOc1ccc(Br)cc1CSc1nnc(C)n1C1CC1
InChIInChI=1S/C14H16BrN3OS/c1-9-16-17-14(18(9)12-4-5-12)20-8-10-7-11(15)3-6-13(10)19-2/h3,6-7,12H,4-5,8H2,1-2H3
InChIKeyFHVKRWUYSAUVCT-UHFFFAOYSA-N
XLogP3.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 9204050
2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 8723529
3-[4-cyclopropyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135558697
3,4-dicyclopropyl-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 9027504
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 8581500
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558539
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707
3-[5-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558754
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17498848

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole (CID 8631361) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole is COc1ccc(Br)cc1CSc1nnc(C)n1C1CC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole?
The InChIKey is FHVKRWUYSAUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-9-16-17-14(18(9)12-4-5-12)20-8-10-7-11(15)3-6-13(10)19-2/h3,6-7,12H,4-5,8H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole has a molecular weight of 354.27 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 8631361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).