3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C15H12BrCl2N3OS — CID 19724701

IUPAC3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Br)o1
InChIInChI=1S/C15H12BrCl2N3OS/c1-2-21-14(12-6-7-13(16)22-12)19-20-15(21)23-8-9-10(17)4-3-5-11(9)18/h3-7H,2,8H2,1H3
InChIKeyQDNJTNZPUURGDI-UHFFFAOYSA-N
MW433.16 g/mol
LogP5.92
Rot. Bonds5

About 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 19724701) has the molecular formula C15H12BrCl2N3OS and a molecular weight of 433.16 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID19724701
Molecular FormulaC15H12BrCl2N3OS
Molecular Weight433.16 g/mol
Exact Mass430.93
IUPAC Name3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Br)o1
InChIInChI=1S/C15H12BrCl2N3OS/c1-2-21-14(12-6-7-13(16)22-12)19-20-15(21)23-8-9-10(17)4-3-5-11(9)18/h3-7H,2,8H2,1H3
InChIKeyQDNJTNZPUURGDI-UHFFFAOYSA-N
XLogP5.92
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.16
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724998
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19724695
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724999

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 19724701) is 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is QDNJTNZPUURGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2N3OS/c1-2-21-14(12-6-7-13(16)22-12)19-20-15(21)23-8-9-10(17)4-3-5-11(9)18/h3-7H,2,8H2,1H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 433.16 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19724701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).