5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole

C8H13ClN4O — CID 103084369

IUPAC5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
SMILESCC(Cl)c1nnnn1CC1CCCO1
InChIInChI=1S/C8H13ClN4O/c1-6(9)8-10-11-12-13(8)5-7-3-2-4-14-7/h6-7H,2-5H2,1H3
InChIKeyAUBMQEBIKJSWSQ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.15
Rot. Bonds3

About 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole

5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole (PubChem CID 103084369) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
PubChem CID103084369
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
SMILESCC(Cl)c1nnnn1CC1CCCO1
InChIInChI=1S/C8H13ClN4O/c1-6(9)8-10-11-12-13(8)5-7-3-2-4-14-7/h6-7H,2-5H2,1H3
InChIKeyAUBMQEBIKJSWSQ-UHFFFAOYSA-N
XLogP1.15
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(oxan-2-ylmethyl)tetrazol-5-yl]ethanamine
CID 103085687
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796
1-ethyl-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3209506
2-methyl-1-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]-2,3-dihydroindole
CID 23771389
1-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388864
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858
5-[(R)-(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[[(2S)-oxolan-2-yl]methyl]tetrazole
CID 861323
1-methyl-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391874
1-cyclohexyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391790
1-(4-fluorophenyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine
CID 7388868
1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7396157
1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668338

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole (CID 103084369) is 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole is CC(Cl)c1nnnn1CC1CCCO1.
What is the InChIKey of 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole?
The InChIKey is AUBMQEBIKJSWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O/c1-6(9)8-10-11-12-13(8)5-7-3-2-4-14-7/h6-7H,2-5H2,1H3.
What are the key properties of 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole?
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole has a molecular weight of 216.67 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole is sourced from PubChem (CID 103084369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).