propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate

C14H16ClN3O2 — CID 123838130

IUPACpropan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate
SMILESCC(C)OC(=O)CCn1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3
InChIKeyJGEAPQXGVPIXAY-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.94
Rot. Bonds5

About propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate

propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate (PubChem CID 123838130) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate
PubChem CID123838130
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Namepropan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate
SMILESCC(C)OC(=O)CCn1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3
InChIKeyJGEAPQXGVPIXAY-UHFFFAOYSA-N
XLogP2.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate?
The IUPAC name of propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate (CID 123838130) is propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate.
What is the SMILES notation for propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate?
The canonical SMILES for propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate is CC(C)OC(=O)CCn1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate?
The InChIKey is JGEAPQXGVPIXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate?
propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate has a molecular weight of 293.75 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate is sourced from PubChem (CID 123838130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).