3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole

C16H14BrN3OS — CID 7906411

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3cccc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C16H14BrN3OS/c1-21-14-7-5-12(6-8-14)15-18-16(20-19-15)22-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyBAEWCPUQLJJWEF-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.54
Rot. Bonds5

About 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 7906411) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID7906411
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3cccc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C16H14BrN3OS/c1-21-14-7-5-12(6-8-14)15-18-16(20-19-15)22-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyBAEWCPUQLJJWEF-UHFFFAOYSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 17396320
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622576
methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906400
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
CID 136540437
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 7906411) is 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(SCc3cccc(Br)c3)n[nH]2)cc1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is BAEWCPUQLJJWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-21-14-7-5-12(6-8-14)15-18-16(20-19-15)22-10-11-3-2-4-13(17)9-11/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 376.28 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7906411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).