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

C14H18N4O2 — CID 122181372

IUPAC4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate
SMILESCC(=O)OC(C)CCn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C14H18N4O2/c1-10-4-6-13(7-5-10)14-15-17-18(16-14)9-8-11(2)20-12(3)19/h4-7,11H,8-9H2,1-3H3
InChIKeyBJHHVYYBSSGRQH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.99
Rot. Bonds5

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

4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate (PubChem CID 122181372) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate
PubChem CID122181372
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate
SMILESCC(=O)OC(C)CCn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C14H18N4O2/c1-10-4-6-13(7-5-10)14-15-17-18(16-14)9-8-11(2)20-12(3)19/h4-7,11H,8-9H2,1-3H3
InChIKeyBJHHVYYBSSGRQH-UHFFFAOYSA-N
XLogP1.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-4-[5-(2-chlorophenyl)tetrazol-2-yl]butan-2-yl] acetate
CID 122372250
2-amino-4-[5-[4-(4-methylphenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 168853047
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465632
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825649
N-(1-aminopropan-2-yl)-N-methyl-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 119584047
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile
CID 24530293
ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
CID 23559158
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55449881
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825634

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate?
The IUPAC name of 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate (CID 122181372) is 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate.
What is the SMILES notation for 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate?
The canonical SMILES for 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate is CC(=O)OC(C)CCn1nnc(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate?
The InChIKey is BJHHVYYBSSGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-4-6-13(7-5-10)14-15-17-18(16-14)9-8-11(2)20-12(3)19/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate?
4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate has a molecular weight of 274.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)tetrazol-2-yl]butan-2-yl acetate is sourced from PubChem (CID 122181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).