3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole

C17H13Br2N3 — CID 170665123

IUPAC3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESBrc1ccc(-c2nnc(-c3ccc(Br)cc3)n2C2CC2)cc1
InChIInChI=1S/C17H13Br2N3/c18-13-5-1-11(2-6-13)16-20-21-17(22(16)15-9-10-15)12-3-7-14(19)8-4-12/h1-8,15H,9-10H2
InChIKeyQSZHRLFHARUVJN-UHFFFAOYSA-N
MW419.12 g/mol
LogP5.47
Rot. Bonds3

About 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole

3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 170665123) has the molecular formula C17H13Br2N3 and a molecular weight of 419.12 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID170665123
Molecular FormulaC17H13Br2N3
Molecular Weight419.12 g/mol
Exact Mass416.95
IUPAC Name3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
SMILESBrc1ccc(-c2nnc(-c3ccc(Br)cc3)n2C2CC2)cc1
InChIInChI=1S/C17H13Br2N3/c18-13-5-1-11(2-6-13)16-20-21-17(22(16)15-9-10-15)12-3-7-14(19)8-4-12/h1-8,15H,9-10H2
InChIKeyQSZHRLFHARUVJN-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.12
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole (CID 170665123) is 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole is Brc1ccc(-c2nnc(-c3ccc(Br)cc3)n2C2CC2)cc1.
What is the InChIKey of 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is QSZHRLFHARUVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N3/c18-13-5-1-11(2-6-13)16-20-21-17(22(16)15-9-10-15)12-3-7-14(19)8-4-12/h1-8,15H,9-10H2.
What are the key properties of 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole?
3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 419.12 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 170665123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).