5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole

C18H15BrFN3S — CID 118985109

IUPAC5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole
SMILESFc1ccc(SCc2nnn(C3CC3)c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrFN3S/c19-13-3-1-12(2-4-13)18-17(21-22-23(18)15-7-8-15)11-24-16-9-5-14(20)6-10-16/h1-6,9-10,15H,7-8,11H2
InChIKeyGVJVAYRMEDLNMP-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.47
Rot. Bonds5

About 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole

5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole (PubChem CID 118985109) has the molecular formula C18H15BrFN3S and a molecular weight of 404.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole
PubChem CID118985109
Molecular FormulaC18H15BrFN3S
Molecular Weight404.31 g/mol
Exact Mass403.02
IUPAC Name5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole
SMILESFc1ccc(SCc2nnn(C3CC3)c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrFN3S/c19-13-3-1-12(2-4-13)18-17(21-22-23(18)15-7-8-15)11-24-16-9-5-14(20)6-10-16/h1-6,9-10,15H,7-8,11H2
InChIKeyGVJVAYRMEDLNMP-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole?
The IUPAC name of 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole (CID 118985109) is 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole.
What is the SMILES notation for 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole?
The canonical SMILES for 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole is Fc1ccc(SCc2nnn(C3CC3)c2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole?
The InChIKey is GVJVAYRMEDLNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3S/c19-13-3-1-12(2-4-13)18-17(21-22-23(18)15-7-8-15)11-24-16-9-5-14(20)6-10-16/h1-6,9-10,15H,7-8,11H2.
What are the key properties of 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole?
5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole has a molecular weight of 404.31 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-cyclopropyl-4-[(4-fluorophenyl)sulfanylmethyl]triazole is sourced from PubChem (CID 118985109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).