5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole

C7H13ClN4O — CID 103084380

IUPAC5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole
SMILESCOCC(C)n1nnnc1C(C)Cl
InChIInChI=1S/C7H13ClN4O/c1-5(4-13-3)12-7(6(2)8)9-10-11-12/h5-6H,4H2,1-3H3
InChIKeyCZGNPYAWBPKXII-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.18
Rot. Bonds4

About 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole

5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole (PubChem CID 103084380) has the molecular formula C7H13ClN4O and a molecular weight of 204.66 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole
PubChem CID103084380
Molecular FormulaC7H13ClN4O
Molecular Weight204.66 g/mol
Exact Mass204.08
IUPAC Name5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole
SMILESCOCC(C)n1nnnc1C(C)Cl
InChIInChI=1S/C7H13ClN4O/c1-5(4-13-3)12-7(6(2)8)9-10-11-12/h5-6H,4H2,1-3H3
InChIKeyCZGNPYAWBPKXII-UHFFFAOYSA-N
XLogP1.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.18
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-benzhydryl-5-(1-chloroethyl)tetrazole
CID 103084363
1-(1-hexan-2-yltetrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 103085593
N-ethyl-1-[1-(1-methoxy-3-methylbutan-2-yl)tetrazol-5-yl]ethanamine
CID 103086393
N-[1-[1-(1-ethoxypropan-2-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085783
5-(1-chloroethyl)-1-(3-ethylpentan-3-yl)tetrazole
CID 103084565
5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole
CID 103084345
1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole
CID 103084387
5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole
CID 103084402
1-(2-butoxyethyl)-5-(1-chloroethyl)tetrazole
CID 103084495
1-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]ethanamine
CID 103086342
1-(1-ethyltetrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 103085409
1-[1-(1-methoxypropan-2-yl)tetrazol-5-yl]-6-methyl-2,3-dihydroindole
CID 154780395

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole (CID 103084380) is 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole is COCC(C)n1nnnc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole?
The InChIKey is CZGNPYAWBPKXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN4O/c1-5(4-13-3)12-7(6(2)8)9-10-11-12/h5-6H,4H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole?
5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole has a molecular weight of 204.66 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole is sourced from PubChem (CID 103084380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).