[1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate

C22H24ClN3O2 — CID 171511948

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)22(27)28-14-20-13-26(25-24-20)21-10-8-19(23)9-11-21/h4-11,13,15-16H,12,14H2,1-3H3
InChIKeySMZIIVFYVVKQLA-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.97
Rot. Bonds7

About [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate

[1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 171511948) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID171511948
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)22(27)28-14-20-13-26(25-24-20)21-10-8-19(23)9-11-21/h4-11,13,15-16H,12,14H2,1-3H3
InChIKeySMZIIVFYVVKQLA-UHFFFAOYSA-N
XLogP4.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 171511948) is [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is SMZIIVFYVVKQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)22(27)28-14-20-13-26(25-24-20)21-10-8-19(23)9-11-21/h4-11,13,15-16H,12,14H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
[1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 397.91 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 171511948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).