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

C23H29N5O3 — CID 68758986

IUPACmethyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide
SMILESCC(C)C(N)=O.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1
InChIInChI=1S/C19H20N4O2.C4H9NO/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;1-3(2)4(5)6/h5-12H,1-4H3;3H,1-2H3,(H2,5,6)
InChIKeyFUWAGVJEMMYKOO-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.68
Rot. Bonds5

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

methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide (PubChem CID 68758986) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide
PubChem CID68758986
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namemethyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide
SMILESCC(C)C(N)=O.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1
InChIInChI=1S/C19H20N4O2.C4H9NO/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;1-3(2)4(5)6/h5-12H,1-4H3;3H,1-2H3,(H2,5,6)
InChIKeyFUWAGVJEMMYKOO-UHFFFAOYSA-N
XLogP3.68
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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;2-methylpropanamide?
The IUPAC name of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide (CID 68758986) is methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide.
What is the SMILES notation for methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide?
The canonical SMILES for methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide is CC(C)C(N)=O.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1.
What is the InChIKey of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide?
The InChIKey is FUWAGVJEMMYKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C4H9NO/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;1-3(2)4(5)6/h5-12H,1-4H3;3H,1-2H3,(H2,5,6).
What are the key properties of methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide?
methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide has a molecular weight of 423.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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;2-methylpropanamide is sourced from PubChem (CID 68758986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).