1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole

C12H13BrClN3 — CID 107579140

IUPAC1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole
SMILESCc1cc(-n2cc(CCCl)nn2)cc(C)c1Br
InChIInChI=1S/C12H13BrClN3/c1-8-5-11(6-9(2)12(8)13)17-7-10(3-4-14)15-16-17/h5-7H,3-4H2,1-2H3
InChIKeyURAGFPJBRMIGBX-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.43
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole

1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole (PubChem CID 107579140) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole
PubChem CID107579140
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole
SMILESCc1cc(-n2cc(CCCl)nn2)cc(C)c1Br
InChIInChI=1S/C12H13BrClN3/c1-8-5-11(6-9(2)12(8)13)17-7-10(3-4-14)15-16-17/h5-7H,3-4H2,1-2H3
InChIKeyURAGFPJBRMIGBX-UHFFFAOYSA-N
XLogP3.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 107575510
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107580475
4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole
CID 79786354
1-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]ethanamine
CID 107577951
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
3-[4-(2-chloroethyl)triazol-1-yl]pyridine
CID 107586784
4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462
1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol
CID 167898746
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
2-[1-(4-ethyl-3-methylphenyl)triazol-4-yl]ethanamine
CID 114250514

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole (CID 107579140) is 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole is Cc1cc(-n2cc(CCCl)nn2)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole?
The InChIKey is URAGFPJBRMIGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-8-5-11(6-9(2)12(8)13)17-7-10(3-4-14)15-16-17/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole?
1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole has a molecular weight of 314.61 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-4-(2-chloroethyl)triazole is sourced from PubChem (CID 107579140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).