5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole

C21H20BrN3S — CID 134066603

IUPAC5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCC(Sc1nc(-c2ccc(Br)cc2)n(CC=C)n1)c1ccccc1
InChIInChI=1S/C21H20BrN3S/c1-3-8-19(16-9-6-5-7-10-16)26-21-23-20(25(24-21)15-4-2)17-11-13-18(22)14-12-17/h3-7,9-14,19H,1-2,8,15H2
InChIKeyQEMMIEQIZLCUEY-UHFFFAOYSA-N
MW426.38 g/mol
LogP6.30
Rot. Bonds8

About 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole

5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole (PubChem CID 134066603) has the molecular formula C21H20BrN3S and a molecular weight of 426.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole
PubChem CID134066603
Molecular FormulaC21H20BrN3S
Molecular Weight426.38 g/mol
Exact Mass425.06
IUPAC Name5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCC(Sc1nc(-c2ccc(Br)cc2)n(CC=C)n1)c1ccccc1
InChIInChI=1S/C21H20BrN3S/c1-3-8-19(16-9-6-5-7-10-16)26-21-23-20(25(24-21)15-4-2)17-11-13-18(22)14-12-17/h3-7,9-14,19H,1-2,8,15H2
InChIKeyQEMMIEQIZLCUEY-UHFFFAOYSA-N
XLogP6.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole (CID 134066603) is 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole is C=CCC(Sc1nc(-c2ccc(Br)cc2)n(CC=C)n1)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole?
The InChIKey is QEMMIEQIZLCUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3S/c1-3-8-19(16-9-6-5-7-10-16)26-21-23-20(25(24-21)15-4-2)17-11-13-18(22)14-12-17/h3-7,9-14,19H,1-2,8,15H2.
What are the key properties of 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole?
5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole has a molecular weight of 426.38 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 134066603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).