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

C10H12BrN3 — CID 70267849

IUPAC5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole
SMILESCN1CN(C)C(c2ccc(Br)cc2)=N1
InChIInChI=1S/C10H12BrN3/c1-13-7-14(2)12-10(13)8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3
InChIKeyGGLRCIYUUKMJOW-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.95
Rot. Bonds1

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

5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole (PubChem CID 70267849) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole
PubChem CID70267849
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole
SMILESCN1CN(C)C(c2ccc(Br)cc2)=N1
InChIInChI=1S/C10H12BrN3/c1-13-7-14(2)12-10(13)8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3
InChIKeyGGLRCIYUUKMJOW-UHFFFAOYSA-N
XLogP1.95
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole?
The IUPAC name of 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole (CID 70267849) is 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole.
What is the SMILES notation for 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole?
The canonical SMILES for 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole is CN1CN(C)C(c2ccc(Br)cc2)=N1.
What is the InChIKey of 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole?
The InChIKey is GGLRCIYUUKMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c1-13-7-14(2)12-10(13)8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole?
5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole has a molecular weight of 254.13 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2,4-dimethyl-3H-1,2,4-triazole is sourced from PubChem (CID 70267849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).