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

C26H31N7O2 — CID 67344058

IUPAC3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
SMILESCC(N)c1cnccn1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)N(C)C)c2)cc1
InChIInChI=1S/C20H22N4O2.C6H9N3/c1-13-5-7-15(8-6-13)16-9-17(20(25)26)11-18(10-16)24-19(21-12-22-24)14(2)23(3)4;1-5(7)6-4-8-2-3-9-6/h5-12,14H,1-4H3,(H,25,26);2-5H,7H2,1H3
InChIKeyADHREXSOXNLBBV-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.06
Rot. Bonds6

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

3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine (PubChem CID 67344058) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine.

Molecular Properties

Compound Name3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
PubChem CID67344058
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
SMILESCC(N)c1cnccn1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)N(C)C)c2)cc1
InChIInChI=1S/C20H22N4O2.C6H9N3/c1-13-5-7-15(8-6-13)16-9-17(20(25)26)11-18(10-16)24-19(21-12-22-24)14(2)23(3)4;1-5(7)6-4-8-2-3-9-6/h5-12,14H,1-4H3,(H,25,26);2-5H,7H2,1H3
InChIKeyADHREXSOXNLBBV-UHFFFAOYSA-N
XLogP4.06
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
The IUPAC name of 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine (CID 67344058) is 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine.
What is the SMILES notation for 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
The canonical SMILES for 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine is CC(N)c1cnccn1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)N(C)C)c2)cc1.
What is the InChIKey of 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
The InChIKey is ADHREXSOXNLBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C6H9N3/c1-13-5-7-15(8-6-13)16-9-17(20(25)26)11-18(10-16)24-19(21-12-22-24)14(2)23(3)4;1-5(7)6-4-8-2-3-9-6/h5-12,14H,1-4H3,(H,25,26);2-5H,7H2,1H3.
What are the key properties of 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine?
3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine has a molecular weight of 473.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine is sourced from PubChem (CID 67344058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).