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

C25H28N6O2 — CID 67345108

IUPAC3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine
SMILESCCCc1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1cnc(CN)cn1
InChIInChI=1S/C19H19N3O2.C6H9N3/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;1-5-3-9-6(2-7)4-8-5/h5-12H,3-4H2,1-2H3,(H,23,24);3-4H,2,7H2,1H3
InChIKeyBLMJHNBPJMTHPA-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.14
Rot. Bonds6

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

3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine (PubChem CID 67345108) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine
PubChem CID67345108
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine
SMILESCCCc1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1cnc(CN)cn1
InChIInChI=1S/C19H19N3O2.C6H9N3/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;1-5-3-9-6(2-7)4-8-5/h5-12H,3-4H2,1-2H3,(H,23,24);3-4H,2,7H2,1H3
InChIKeyBLMJHNBPJMTHPA-UHFFFAOYSA-N
XLogP4.14
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.14
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-methylpyrazin-2-yl)methanamine?
The IUPAC name of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine (CID 67345108) is 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine.
What is the SMILES notation for 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine?
The canonical SMILES for 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine is CCCc1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1cnc(CN)cn1.
What is the InChIKey of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine?
The InChIKey is BLMJHNBPJMTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C6H9N3/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;1-5-3-9-6(2-7)4-8-5/h5-12H,3-4H2,1-2H3,(H,23,24);3-4H,2,7H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine?
3-(4-methylphenyl)-5-(5-propyl-1,2,4-triazol-1-yl)benzoic acid;(5-methylpyrazin-2-yl)methanamine has a molecular weight of 444.54 g/mol, XLogP of 4.14, 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-methylpyrazin-2-yl)methanamine is sourced from PubChem (CID 67345108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).