[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate

C13H15ClN4O2 — CID 122372250

IUPAC[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C13H15ClN4O2/c1-9(20-10(2)19)7-8-18-16-13(15-17-18)11-5-3-4-6-12(11)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyQTMRGNMZTVRXHZ-VIFPVBQESA-N
MW294.74 g/mol
LogP2.34
Rot. Bonds5

About [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate

[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate (PubChem CID 122372250) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate
PubChem CID122372250
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C13H15ClN4O2/c1-9(20-10(2)19)7-8-18-16-13(15-17-18)11-5-3-4-6-12(11)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyQTMRGNMZTVRXHZ-VIFPVBQESA-N
XLogP2.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate
CID 122181372
2-[5-(2-chlorophenyl)tetrazol-2-yl]acetate
CID 6922149
N-[(2S)-butan-2-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 7634924
5-(2-chlorophenyl)-2-(2-phenylethyl)tetrazole
CID 8685521
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4810024
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-methyl-N-phenylacetamide
CID 4810015
5-(2-chlorophenyl)-2-(3-phenylpropyl)tetrazole
CID 56974037
2-benzyl-5-(2-chlorophenyl)tetrazole
CID 4809386
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7350524
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2127162
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808472
3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid
CID 139722485

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate?
The IUPAC name of [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate (CID 122372250) is [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate?
The canonical SMILES for [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate is CC(=O)O[C@@H](C)CCn1nnc(-c2ccccc2Cl)n1.
What is the InChIKey of [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate?
The InChIKey is QTMRGNMZTVRXHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-9(20-10(2)19)7-8-18-16-13(15-17-18)11-5-3-4-6-12(11)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate?
[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate has a molecular weight of 294.74 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate is sourced from PubChem (CID 122372250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).