methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate

C22H24N4O3 — CID 71457688

IUPACmethyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(C)=O)cc2)cc1)n1cncn1
InChIInChI=1S/C22H24N4O3/c1-15(27)16-5-9-18(10-6-16)25-19-11-7-17(8-12-19)20(26-14-23-13-24-26)22(2,3)21(28)29-4/h5-14,20,25H,1-4H3
InChIKeyIIRSLIBRUAZIJO-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.01
Rot. Bonds7

About methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate

methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 71457688) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID71457688
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(C)=O)cc2)cc1)n1cncn1
InChIInChI=1S/C22H24N4O3/c1-15(27)16-5-9-18(10-6-16)25-19-11-7-17(8-12-19)20(26-14-23-13-24-26)22(2,3)21(28)29-4/h5-14,20,25H,1-4H3
InChIKeyIIRSLIBRUAZIJO-UHFFFAOYSA-N
XLogP4.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate (CID 71457688) is methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(C)=O)cc2)cc1)n1cncn1.
What is the InChIKey of methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is IIRSLIBRUAZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15(27)16-5-9-18(10-6-16)25-19-11-7-17(8-12-19)20(26-14-23-13-24-26)22(2,3)21(28)29-4/h5-14,20,25H,1-4H3.
What are the key properties of methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 392.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 71457688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).