3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine

C25H28N6O3 — CID 68760801

IUPAC3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
SMILESCC(N)c1cnccn1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C19H19N3O3.C6H9N3/c1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22;1-5(7)6-4-8-2-3-9-6/h4-11,13H,1-3H3,(H,23,24);2-5H,7H2,1H3
InChIKeyCTJYCKYEEVZKDF-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.14
Rot. Bonds6

About 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine

3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine (PubChem CID 68760801) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine.

Molecular Properties

Compound Name3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
PubChem CID68760801
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
SMILESCC(N)c1cnccn1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C19H19N3O3.C6H9N3/c1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22;1-5(7)6-4-8-2-3-9-6/h4-11,13H,1-3H3,(H,23,24);2-5H,7H2,1H3
InChIKeyCTJYCKYEEVZKDF-UHFFFAOYSA-N
XLogP4.14
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
The IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine (CID 68760801) is 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine.
What is the SMILES notation for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
The canonical SMILES for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine is CC(N)c1cnccn1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
The InChIKey is CTJYCKYEEVZKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C6H9N3/c1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22;1-5(7)6-4-8-2-3-9-6/h4-11,13H,1-3H3,(H,23,24);2-5H,7H2,1H3.
What are the key properties of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine has a molecular weight of 460.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine is sourced from PubChem (CID 68760801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).