1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine

C20H17Br2N3 — CID 162352101

IUPAC1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine
SMILESBrc1ccc(N2CN(c3ccccc3)CN2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H17Br2N3/c21-16-6-10-19(11-7-16)24-14-23(18-4-2-1-3-5-18)15-25(24)20-12-8-17(22)9-13-20/h1-13H,14-15H2
InChIKeyWKVXJZDDCKWLOV-UHFFFAOYSA-N
MW459.19 g/mol
LogP5.87
Rot. Bonds3

About 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine

1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine (PubChem CID 162352101) has the molecular formula C20H17Br2N3 and a molecular weight of 459.19 g/mol. Its IUPAC name is 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine.

Molecular Properties

Compound Name1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine
PubChem CID162352101
Molecular FormulaC20H17Br2N3
Molecular Weight459.19 g/mol
Exact Mass456.98
IUPAC Name1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine
SMILESBrc1ccc(N2CN(c3ccccc3)CN2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H17Br2N3/c21-16-6-10-19(11-7-16)24-14-23(18-4-2-1-3-5-18)15-25(24)20-12-8-17(22)9-13-20/h1-13H,14-15H2
InChIKeyWKVXJZDDCKWLOV-UHFFFAOYSA-N
XLogP5.87
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.19
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine?
The IUPAC name of 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine (CID 162352101) is 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine.
What is the SMILES notation for 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine?
The canonical SMILES for 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine is Brc1ccc(N2CN(c3ccccc3)CN2c2ccc(Br)cc2)cc1.
What is the InChIKey of 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine?
The InChIKey is WKVXJZDDCKWLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3/c21-16-6-10-19(11-7-16)24-14-23(18-4-2-1-3-5-18)15-25(24)20-12-8-17(22)9-13-20/h1-13H,14-15H2.
What are the key properties of 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine?
1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine has a molecular weight of 459.19 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-bromophenyl)-4-phenyl-1,2,4-triazolidine is sourced from PubChem (CID 162352101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).