3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole

C17H18BrN3S2 — CID 19719930

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole
SMILESCC(C)c1cc(-c2nnc(SCc3ccc(Br)cc3)n2C)cs1
InChIInChI=1S/C17H18BrN3S2/c1-11(2)15-8-13(10-22-15)16-19-20-17(21(16)3)23-9-12-4-6-14(18)7-5-12/h4-8,10-11H,9H2,1-3H3
InChIKeyKJYLDKWMOFABIW-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.72
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719930) has the molecular formula C17H18BrN3S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719930
Molecular FormulaC17H18BrN3S2
Molecular Weight408.39 g/mol
Exact Mass407.01
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole
SMILESCC(C)c1cc(-c2nnc(SCc3ccc(Br)cc3)n2C)cs1
InChIInChI=1S/C17H18BrN3S2/c1-11(2)15-8-13(10-22-15)16-19-20-17(21(16)3)23-9-12-4-6-14(18)7-5-12/h4-8,10-11H,9H2,1-3H3
InChIKeyKJYLDKWMOFABIW-UHFFFAOYSA-N
XLogP5.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19720388
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole
CID 19718549
2-[[4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19720037
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
N-(furan-2-ylmethyl)-2-[[4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720035
3-(1-benzofuran-2-yl)-5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 126336194
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole (CID 19719930) is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole is CC(C)c1cc(-c2nnc(SCc3ccc(Br)cc3)n2C)cs1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is KJYLDKWMOFABIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3S2/c1-11(2)15-8-13(10-22-15)16-19-20-17(21(16)3)23-9-12-4-6-14(18)7-5-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 408.39 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).