methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate

C14H18N4O2 — CID 644796

IUPACmethyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
SMILESCOC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C14H18N4O2/c1-10(2)11-4-6-12(7-5-11)14-15-17-18(16-14)9-8-13(19)20-3/h4-7,10H,8-9H2,1-3H3
InChIKeyJYCPLSWWICUBJY-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.03
Rot. Bonds5

About methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate

methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate (PubChem CID 644796) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
PubChem CID644796
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
SMILESCOC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C14H18N4O2/c1-10(2)11-4-6-12(7-5-11)14-15-17-18(16-14)9-8-13(19)20-3/h4-7,10H,8-9H2,1-3H3
InChIKeyJYCPLSWWICUBJY-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate (CID 644796) is methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate is COC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate?
The InChIKey is JYCPLSWWICUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(2)11-4-6-12(7-5-11)14-15-17-18(16-14)9-8-13(19)20-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate?
methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate has a molecular weight of 274.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 644796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).