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

C17H18BrN3OS — CID 19724997

IUPAC3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C17H18BrN3OS/c1-3-9-21-16(14-7-8-15(18)22-14)19-20-17(21)23-11-13-6-4-5-12(2)10-13/h4-8,10H,3,9,11H2,1-2H3
InChIKeyBPARVQRTQKABKL-UHFFFAOYSA-N
MW392.32 g/mol
LogP5.31
Rot. Bonds6

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

3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 19724997) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID19724997
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C17H18BrN3OS/c1-3-9-21-16(14-7-8-15(18)22-14)19-20-17(21)23-11-13-6-4-5-12(2)10-13/h4-8,10H,3,9,11H2,1-2H3
InChIKeyBPARVQRTQKABKL-UHFFFAOYSA-N
XLogP5.31
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.31
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-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724998
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684
3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724999
3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17378024
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724981
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19724701
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 19724997) is 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is BPARVQRTQKABKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-3-9-21-16(14-7-8-15(18)22-14)19-20-17(21)23-11-13-6-4-5-12(2)10-13/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 392.32 g/mol, XLogP of 5.31, 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-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19724997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).