3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole

C16H20BrN3S — CID 3167030

IUPAC3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCC2CCCCC2)nnc1-c1ccccc1Br
InChIInChI=1S/C16H20BrN3S/c1-20-15(13-9-5-6-10-14(13)17)18-19-16(20)21-11-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyAQKVLBMYNRSEBK-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.92
Rot. Bonds4

About 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole

3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 3167030) has the molecular formula C16H20BrN3S and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID3167030
Molecular FormulaC16H20BrN3S
Molecular Weight366.33 g/mol
Exact Mass365.06
IUPAC Name3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCC2CCCCC2)nnc1-c1ccccc1Br
InChIInChI=1S/C16H20BrN3S/c1-20-15(13-9-5-6-10-14(13)17)18-19-16(20)21-11-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyAQKVLBMYNRSEBK-UHFFFAOYSA-N
XLogP4.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 7358967
cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3167024
4-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 656146
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
CID 86058119
3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 86790923
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3167018
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3137620
3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 172905900
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 29172805
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole (CID 3167030) is 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1c(SCC2CCCCC2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is AQKVLBMYNRSEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3S/c1-20-15(13-9-5-6-10-14(13)17)18-19-16(20)21-11-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3.
What are the key properties of 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole?
3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 366.33 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3167030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).