methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate

C18H18N4O2 — CID 4061961

IUPACmethyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncnc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-21(2)15-8-4-13(5-9-15)17-19-12-20-22(17)16-10-6-14(7-11-16)18(23)24-3/h4-12H,1-3H3
InChIKeyKYGMOEJUUOHKPR-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate

methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate (PubChem CID 4061961) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate
PubChem CID4061961
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Namemethyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncnc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-21(2)15-8-4-13(5-9-15)17-19-12-20-22(17)16-10-6-14(7-11-16)18(23)24-3/h4-12H,1-3H3
InChIKeyKYGMOEJUUOHKPR-UHFFFAOYSA-N
XLogP2.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate (CID 4061961) is methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate is COC(=O)c1ccc(-n2ncnc2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate?
The InChIKey is KYGMOEJUUOHKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21(2)15-8-4-13(5-9-15)17-19-12-20-22(17)16-10-6-14(7-11-16)18(23)24-3/h4-12H,1-3H3.
What are the key properties of methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate?
methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate has a molecular weight of 322.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate is sourced from PubChem (CID 4061961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).