3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid

C14H18N4O2 — CID 66043236

IUPAC3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid
SMILESCc1cccc(CCc2nnnn2C(C)CC(=O)O)c1
InChIInChI=1S/C14H18N4O2/c1-10-4-3-5-12(8-10)6-7-13-15-16-17-18(13)11(2)9-14(19)20/h3-5,8,11H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJYJMLWMAOMWWGU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.80
Rot. Bonds6

About 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid

3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid (PubChem CID 66043236) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid
PubChem CID66043236
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid
SMILESCc1cccc(CCc2nnnn2C(C)CC(=O)O)c1
InChIInChI=1S/C14H18N4O2/c1-10-4-3-5-12(8-10)6-7-13-15-16-17-18(13)11(2)9-14(19)20/h3-5,8,11H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJYJMLWMAOMWWGU-UHFFFAOYSA-N
XLogP1.80
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid (CID 66043236) is 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid is Cc1cccc(CCc2nnnn2C(C)CC(=O)O)c1.
What is the InChIKey of 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid?
The InChIKey is JYJMLWMAOMWWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-4-3-5-12(8-10)6-7-13-15-16-17-18(13)11(2)9-14(19)20/h3-5,8,11H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid?
3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-methylphenyl)ethyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).