1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate

C13H16N4O2 — CID 122181374

IUPAC1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-9-4-6-12(7-5-9)13-14-16-17(15-13)8-10(2)19-11(3)18/h4-7,10H,8H2,1-3H3
InChIKeyOTHPDJQDDAATKL-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.60
Rot. Bonds4

About 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate

1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate (PubChem CID 122181374) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate
PubChem CID122181374
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-9-4-6-12(7-5-9)13-14-16-17(15-13)8-10(2)19-11(3)18/h4-7,10H,8H2,1-3H3
InChIKeyOTHPDJQDDAATKL-UHFFFAOYSA-N
XLogP1.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoic acid
CID 2892535
Ethyl (5-phenyl-2H-tetrazol-2-yl)acetate
CID 583011
2-(5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 701825
2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 1086563
3-[5-(4-Isopropyl-phenyl)-tetrazol-2-yl]-propionic acid methyl ester
CID 644796
3-[5-(4-Ethylphenyl)-2-tetrazolyl]propanoic acid methyl ester
CID 647427
3-[5-(4-Isopropyl-phenyl)-tetrazol-2-yl]-propionic acid
CID 651433
(2-Oxooxolan-3-yl) 2-(5-phenyltetrazol-2-yl)acetate
CID 2997552
(5-Phenyl-tetrazol-2-yl)-acetic acid isopropyl ester
CID 2902401
2H-Tetrazole-2-acetic acid, 5-(4-chlorophenyl)-, ethyl ester
CID 863228
3-(5-p-Tolyl-tetrazol-2-yl)-propionic acid methyl ester
CID 654834
Ethyl 3-(5-phenyltetrazol-2-yl)propanoate
CID 43365476

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate?
The IUPAC name of 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate (CID 122181374) is 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate.
What is the SMILES notation for 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate?
The canonical SMILES for 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate is CC(=O)OC(C)Cn1nnc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate?
The InChIKey is OTHPDJQDDAATKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-4-6-12(7-5-9)13-14-16-17(15-13)8-10(2)19-11(3)18/h4-7,10H,8H2,1-3H3.
What are the key properties of 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate?
1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate has a molecular weight of 260.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl acetate is sourced from PubChem (CID 122181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).