3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide

C25H26N6O3 — CID 67345104

IUPAC3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide
SMILESCCCc1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1cnc(C(N)=O)cn1
InChIInChI=1S/C19H19N3O2.C6H7N3O/c1-3-4-18-20-12-21-22(18)17-10-15(9-16(11-17)19(23)24)14-7-5-13(2)6-8-14;1-4-2-9-5(3-8-4)6(7)10/h5-12H,3-4H2,1-2H3,(H,23,24);2-3H,1H3,(H2,7,10)
InChIKeySGSIEYFDXRILQO-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.78
Rot. Bonds6

About 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide

3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide (PubChem CID 67345104) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide
PubChem CID67345104
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide
SMILESCCCc1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1cnc(C(N)=O)cn1
InChIInChI=1S/C19H19N3O2.C6H7N3O/c1-3-4-18-20-12-21-22(18)17-10-15(9-16(11-17)19(23)24)14-7-5-13(2)6-8-14;1-4-2-9-5(3-8-4)6(7)10/h5-12H,3-4H2,1-2H3,(H,23,24);2-3H,1H3,(H2,7,10)
InChIKeySGSIEYFDXRILQO-UHFFFAOYSA-N
XLogP3.78
TPSA136.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide (CID 67345104) is 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide is CCCc1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1cnc(C(N)=O)cn1.
What is the InChIKey of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide?
The InChIKey is SGSIEYFDXRILQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C6H7N3O/c1-3-4-18-20-12-21-22(18)17-10-15(9-16(11-17)19(23)24)14-7-5-13(2)6-8-14;1-4-2-9-5(3-8-4)6(7)10/h5-12H,3-4H2,1-2H3,(H,23,24);2-3H,1H3,(H2,7,10).
What are the key properties of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide?
3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 67345104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).