5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole

C11H13ClN4O — CID 55108949

IUPAC5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole
SMILESClCc1nnnn1CCCOc1ccccc1
InChIInChI=1S/C11H13ClN4O/c12-9-11-13-14-15-16(11)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeySSNRTHHAMVPBJD-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.88
Rot. Bonds6

About 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole

5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole (PubChem CID 55108949) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole
PubChem CID55108949
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole
SMILESClCc1nnnn1CCCOc1ccccc1
InChIInChI=1S/C11H13ClN4O/c12-9-11-13-14-15-16(11)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeySSNRTHHAMVPBJD-UHFFFAOYSA-N
XLogP1.88
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-phenoxypropyl)tetrazol-1-yl]propan-1-ol
CID 84759563
5-[5-(2-phenoxyethyl)tetrazol-1-yl]pentanoic acid
CID 84759774
5-(chloromethyl)-1-(5-methylhexyl)tetrazole
CID 115326686
4-(chloromethyl)-1-(3-phenoxypropyl)imidazole
CID 106720865
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
3,5-dibromo-1-(3-phenoxypropyl)pyrazole
CID 114692667
3-(5-benzyltetrazol-1-yl)propan-1-ol
CID 84759521
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline
CID 84759851
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644
3-methyl-4-[5-(2-phenoxyethyl)tetrazol-1-yl]butanoic acid
CID 81067843

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole (CID 55108949) is 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole is ClCc1nnnn1CCCOc1ccccc1.
What is the InChIKey of 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole?
The InChIKey is SSNRTHHAMVPBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c12-9-11-13-14-15-16(11)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole?
5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole has a molecular weight of 252.71 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(3-phenoxypropyl)tetrazole is sourced from PubChem (CID 55108949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).