5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole

C12H14BrClN4 — CID 107058150

IUPAC5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
SMILESCn1nnc(CC(CBr)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C12H14BrClN4/c1-18-16-12(15-17-18)7-10(8-13)5-9-3-2-4-11(14)6-9/h2-4,6,10H,5,7-8H2,1H3
InChIKeyKEEOVPMZCAEDCX-UHFFFAOYSA-N
MW329.63 g/mol
LogP2.66
Rot. Bonds5

About 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole

5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole (PubChem CID 107058150) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
PubChem CID107058150
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
SMILESCn1nnc(CC(CBr)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C12H14BrClN4/c1-18-16-12(15-17-18)7-10(8-13)5-9-3-2-4-11(14)6-9/h2-4,6,10H,5,7-8H2,1H3
InChIKeyKEEOVPMZCAEDCX-UHFFFAOYSA-N
XLogP2.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 52.66
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

5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole
CID 107058012
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-2-methyltetrazole
CID 107058165
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
N-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052991
N-ethyl-2-[(3-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052981
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66042322
2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052955
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
2-(3-chlorophenyl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053428
3-(3-chlorophenoxy)-1-(2-methyltetrazol-5-yl)butan-2-ol
CID 107065734

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole (CID 107058150) is 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole is Cn1nnc(CC(CBr)Cc2cccc(Cl)c2)n1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole?
The InChIKey is KEEOVPMZCAEDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-18-16-12(15-17-18)7-10(8-13)5-9-3-2-4-11(14)6-9/h2-4,6,10H,5,7-8H2,1H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole?
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole has a molecular weight of 329.63 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole is sourced from PubChem (CID 107058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).