5-[2-(chloromethyl)butyl]-1-phenyltetrazole

C12H15ClN4 — CID 66035227

IUPAC5-[2-(chloromethyl)butyl]-1-phenyltetrazole
SMILESCCC(CCl)Cc1nnnn1-c1ccccc1
InChIInChI=1S/C12H15ClN4/c1-2-10(9-13)8-12-14-15-16-17(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyUNFGKPMZFSJNDP-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.47
Rot. Bonds5

About 5-[2-(chloromethyl)butyl]-1-phenyltetrazole

5-[2-(chloromethyl)butyl]-1-phenyltetrazole (PubChem CID 66035227) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-[2-(chloromethyl)butyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)butyl]-1-phenyltetrazole
PubChem CID66035227
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name5-[2-(chloromethyl)butyl]-1-phenyltetrazole
SMILESCCC(CCl)Cc1nnnn1-c1ccccc1
InChIInChI=1S/C12H15ClN4/c1-2-10(9-13)8-12-14-15-16-17(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyUNFGKPMZFSJNDP-UHFFFAOYSA-N
XLogP2.47
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.47
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

N-ethyl-2-[(1-phenyltetrazol-5-yl)methyl]butan-1-amine
CID 62529368
2-[(1-phenyltetrazol-5-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 62531179
5-(2-bromobutyl)-1-phenyltetrazole
CID 63203792
5-(2-bromopropyl)-1-phenyltetrazole
CID 63203207
N-ethyl-4-methyl-2-[(1-phenyltetrazol-5-yl)methyl]pentan-1-amine
CID 62529711
N,4-dimethyl-2-[(1-phenyltetrazol-5-yl)methyl]pentan-1-amine
CID 62530302
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-methyl-1-phenyl-2-(1-phenyltetrazol-5-yl)ethanamine
CID 63199473
N-ethyl-1-(1-phenyltetrazol-5-yl)pentan-2-amine
CID 63198408
5-butyl-1-phenyltetrazole
CID 69031432
2-methyl-3-(1-phenyltetrazol-5-yl)-N-propan-2-ylpropan-1-amine
CID 62530476
3-methyl-1-(1-phenyltetrazol-5-yl)-N-propylbutan-2-amine
CID 63202229

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)butyl]-1-phenyltetrazole?
The IUPAC name of 5-[2-(chloromethyl)butyl]-1-phenyltetrazole (CID 66035227) is 5-[2-(chloromethyl)butyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[2-(chloromethyl)butyl]-1-phenyltetrazole?
The canonical SMILES for 5-[2-(chloromethyl)butyl]-1-phenyltetrazole is CCC(CCl)Cc1nnnn1-c1ccccc1.
What is the InChIKey of 5-[2-(chloromethyl)butyl]-1-phenyltetrazole?
The InChIKey is UNFGKPMZFSJNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-2-10(9-13)8-12-14-15-16-17(12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of 5-[2-(chloromethyl)butyl]-1-phenyltetrazole?
5-[2-(chloromethyl)butyl]-1-phenyltetrazole has a molecular weight of 250.73 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)butyl]-1-phenyltetrazole is sourced from PubChem (CID 66035227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).