3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole

C12H12BrF2N3 — CID 113302500

IUPAC3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H12BrF2N3/c1-2-5-18-11(7-13)16-17-12(18)8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyHTNCNMXTJWVWSI-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.53
Rot. Bonds4

About 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole

3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole (PubChem CID 113302500) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
PubChem CID113302500
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H12BrF2N3/c1-2-5-18-11(7-13)16-17-12(18)8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyHTNCNMXTJWVWSI-UHFFFAOYSA-N
XLogP3.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.53
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

3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
CID 115399696
3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
3-(bromomethyl)-5-(3-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399483
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole (CID 113302500) is 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole?
The InChIKey is HTNCNMXTJWVWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-2-5-18-11(7-13)16-17-12(18)8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole has a molecular weight of 316.15 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).