methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid

C37H38N8O4 — CID 68758501

IUPACmethyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)nc1
InChIInChI=1S/C19H20N4O2.C18H18N4O2/c1-12(2)18-21-11-22-23(18)16-8-14(7-15(9-16)19(24)25-4)17-6-5-13(3)10-20-17;1-11(2)17-20-10-21-22(17)15-7-13(6-14(8-15)18(23)24)16-5-4-12(3)9-19-16/h5-12H,1-4H3;4-11H,1-3H3,(H,23,24)
InChIKeyAZPSNTUUSNXPIW-UHFFFAOYSA-N
MW658.76 g/mol
LogP7.01
Rot. Bonds8

About methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid

methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 68758501) has the molecular formula C37H38N8O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
PubChem CID68758501
Molecular FormulaC37H38N8O4
Molecular Weight658.76 g/mol
Exact Mass658.30
IUPAC Namemethyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)nc1
InChIInChI=1S/C19H20N4O2.C18H18N4O2/c1-12(2)18-21-11-22-23(18)16-8-14(7-15(9-16)19(24)25-4)17-6-5-13(3)10-20-17;1-11(2)17-20-10-21-22(17)15-7-13(6-14(8-15)18(23)24)16-5-4-12(3)9-19-16/h5-12H,1-4H3;4-11H,1-3H3,(H,23,24)
InChIKeyAZPSNTUUSNXPIW-UHFFFAOYSA-N
XLogP7.01
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid (CID 68758501) is methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid is COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)nc1.
What is the InChIKey of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is AZPSNTUUSNXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C18H18N4O2/c1-12(2)18-21-11-22-23(18)16-8-14(7-15(9-16)19(24)25-4)17-6-5-13(3)10-20-17;1-11(2)17-20-10-21-22(17)15-7-13(6-14(8-15)18(23)24)16-5-4-12(3)9-19-16/h5-12H,1-4H3;4-11H,1-3H3,(H,23,24).
What are the key properties of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 658.76 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 68758501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).