3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole

C16H14BrClFN3OS — CID 19724999

IUPAC3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H14BrClFN3OS/c1-2-7-22-15(13-5-6-14(17)23-13)20-21-16(22)24-9-10-3-4-11(19)8-12(10)18/h3-6,8H,2,7,9H2,1H3
InChIKeyIKMBGBICLILYJF-UHFFFAOYSA-N
MW430.73 g/mol
LogP5.80
Rot. Bonds6

About 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole

3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 19724999) has the molecular formula C16H14BrClFN3OS and a molecular weight of 430.73 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID19724999
Molecular FormulaC16H14BrClFN3OS
Molecular Weight430.73 g/mol
Exact Mass428.97
IUPAC Name3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H14BrClFN3OS/c1-2-7-22-15(13-5-6-14(17)23-13)20-21-16(22)24-9-10-3-4-11(19)8-12(10)18/h3-6,8H,2,7,9H2,1H3
InChIKeyIKMBGBICLILYJF-UHFFFAOYSA-N
XLogP5.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724330
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724998
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19724701
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19725066
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719154
3-(5-bromofuran-2-yl)-5-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19725155
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19725082
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 19724999) is 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is IKMBGBICLILYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN3OS/c1-2-7-22-15(13-5-6-14(17)23-13)20-21-16(22)24-9-10-3-4-11(19)8-12(10)18/h3-6,8H,2,7,9H2,1H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 430.73 g/mol, XLogP of 5.80, 6 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-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19724999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).