1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole

C13H15BrClN3 — CID 114062595

IUPAC1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole
SMILESCCc1nc(CC)n(-c2ccc(CCl)cc2Br)n1
InChIInChI=1S/C13H15BrClN3/c1-3-12-16-13(4-2)18(17-12)11-6-5-9(8-15)7-10(11)14/h5-7H,3-4,8H2,1-2H3
InChIKeyWPYSJSVUDCMBPH-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole

1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole (PubChem CID 114062595) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole
PubChem CID114062595
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole
SMILESCCc1nc(CC)n(-c2ccc(CCl)cc2Br)n1
InChIInChI=1S/C13H15BrClN3/c1-3-12-16-13(4-2)18(17-12)11-6-5-9(8-15)7-10(11)14/h5-7H,3-4,8H2,1-2H3
InChIKeyWPYSJSVUDCMBPH-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.89
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

1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
CID 105405945
1-[4-(bromomethyl)-2-chlorophenyl]-3,5-diethyl-1,2,4-triazole
CID 107086234
1-[4-bromo-2-(bromomethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114061635
2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
CID 114054285
1-[3-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylphenyl]-N-methylmethanamine
CID 105406400
1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 82970450
2-(2-bromophenyl)-5-ethyl-1,2,4-triazol-3-amine
CID 62677527
4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114904187
2-(chloromethyl)-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyrazine
CID 66466424
2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
CID 113325375
(1R)-1-[2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 79013978
5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine
CID 80868019

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole?
The IUPAC name of 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole (CID 114062595) is 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole?
The canonical SMILES for 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole is CCc1nc(CC)n(-c2ccc(CCl)cc2Br)n1.
What is the InChIKey of 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole?
The InChIKey is WPYSJSVUDCMBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-3-12-16-13(4-2)18(17-12)11-6-5-9(8-15)7-10(11)14/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole?
1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole has a molecular weight of 328.64 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole is sourced from PubChem (CID 114062595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).