3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole

C19H14BrN3OS — CID 555677

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14BrN3OS/c20-15-10-8-14(9-11-15)13-25-19-22-21-18(17-7-4-12-24-17)23(19)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyZXFUAZMJRNNCOI-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.58
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole (PubChem CID 555677) has the molecular formula C19H14BrN3OS and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
PubChem CID555677
Molecular FormulaC19H14BrN3OS
Molecular Weight412.31 g/mol
Exact Mass411.00
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14BrN3OS/c20-15-10-8-14(9-11-15)13-25-19-22-21-18(17-7-4-12-24-17)23(19)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyZXFUAZMJRNNCOI-UHFFFAOYSA-N
XLogP5.58
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 2409315
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
7-bromo-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4811986
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 4210425
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 2048331
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724032

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole (CID 555677) is 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole is Brc1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is ZXFUAZMJRNNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3OS/c20-15-10-8-14(9-11-15)13-25-19-22-21-18(17-7-4-12-24-17)23(19)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 412.31 g/mol, XLogP of 5.58, 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]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 555677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).