5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole

C10H10BrN3 — CID 82481406

IUPAC5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(Br)cc2)n(C)n1
InChIInChI=1S/C10H10BrN3/c1-7-12-10(14(2)13-7)8-3-5-9(11)6-4-8/h3-6H,1-2H3
InChIKeyFBLPOENZQLNYLE-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.55
Rot. Bonds1

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

5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole (PubChem CID 82481406) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole
PubChem CID82481406
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(Br)cc2)n(C)n1
InChIInChI=1S/C10H10BrN3/c1-7-12-10(14(2)13-7)8-3-5-9(11)6-4-8/h3-6H,1-2H3
InChIKeyFBLPOENZQLNYLE-UHFFFAOYSA-N
XLogP2.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole?
The IUPAC name of 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole (CID 82481406) is 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole is Cc1nc(-c2ccc(Br)cc2)n(C)n1.
What is the InChIKey of 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole?
The InChIKey is FBLPOENZQLNYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-7-12-10(14(2)13-7)8-3-5-9(11)6-4-8/h3-6H,1-2H3.
What are the key properties of 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole?
5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole has a molecular weight of 252.12 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 82481406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).