3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C10H10BrN3S — CID 889614

IUPAC3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc(Br)c1
InChIInChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyVOVTVOCGIAIQMH-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.87
Rot. Bonds3

About 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 889614) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID889614
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1cccc(Br)c1
InChIInChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKeyVOVTVOCGIAIQMH-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
CID 62402351
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
3-[(3-bromophenyl)methylsulfanyl]pyridazine
CID 122134389
5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
CID 7856912
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole
CID 121224515
N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
CID 139360504

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 889614) is 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is VOVTVOCGIAIQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 284.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 889614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).