methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate

C20H22N4O2 — CID 71463058

IUPACmethyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIInChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
InChIKeyRFXXESOWGZZTJX-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.81
Rot. Bonds6

About methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate

methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 71463058) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID71463058
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIInChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
InChIKeyRFXXESOWGZZTJX-UHFFFAOYSA-N
XLogP3.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate (CID 71463058) is methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1.
What is the InChIKey of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is RFXXESOWGZZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3.
What are the key properties of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate?
methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 350.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 71463058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).