3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole

C13H15BrClN3O — CID 112742100

IUPAC3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cc(Br)ccc1OC
InChIInChI=1S/C13H15BrClN3O/c1-3-6-18-12(8-15)16-17-13(18)10-7-9(14)4-5-11(10)19-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyKMTLDSARACQRGN-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.87
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole

3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole (PubChem CID 112742100) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
PubChem CID112742100
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cc(Br)ccc1OC
InChIInChI=1S/C13H15BrClN3O/c1-3-6-18-12(8-15)16-17-13(18)10-7-9(14)4-5-11(10)19-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyKMTLDSARACQRGN-UHFFFAOYSA-N
XLogP3.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
CID 114376453
3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
5-(5-bromo-2-methoxyphenyl)-2-propan-2-yl-3-propylimidazol-4-amine
CID 62219092
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450
[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593590

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole (CID 112742100) is 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1-c1cc(Br)ccc1OC.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The InChIKey is KMTLDSARACQRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-3-6-18-12(8-15)16-17-13(18)10-7-9(14)4-5-11(10)19-2/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole?
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole has a molecular weight of 344.64 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 112742100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).