3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide

C46H49N9O3 — CID 159459889

IUPAC3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(C)nnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3c(C)nnc3C(C)C)c2)cc1
InChIInChI=1S/C26H28N6O.C20H21N3O2/c1-16(2)25-31-30-19(5)32(25)23-13-21(20-8-6-17(3)7-9-20)12-22(14-23)26(33)29-18(4)24-15-27-10-11-28-24;1-12(2)19-22-21-14(4)23(19)18-10-16(9-17(11-18)20(24)25)15-7-5-13(3)6-8-15/h6-16,18H,1-5H3,(H,29,33);5-12H,1-4H3,(H,24,25)
InChIKeyLULNULJFWWFFOP-UHFFFAOYSA-N
MW775.96 g/mol
LogP9.33
Rot. Bonds10

About 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide

3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 159459889) has the molecular formula C46H49N9O3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide
PubChem CID159459889
Molecular FormulaC46H49N9O3
Molecular Weight775.96 g/mol
Exact Mass775.40
IUPAC Name3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(C)nnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3c(C)nnc3C(C)C)c2)cc1
InChIInChI=1S/C26H28N6O.C20H21N3O2/c1-16(2)25-31-30-19(5)32(25)23-13-21(20-8-6-17(3)7-9-20)12-22(14-23)26(33)29-18(4)24-15-27-10-11-28-24;1-12(2)19-22-21-14(4)23(19)18-10-16(9-17(11-18)20(24)25)15-7-5-13(3)6-8-15/h6-16,18H,1-5H3,(H,29,33);5-12H,1-4H3,(H,24,25)
InChIKeyLULNULJFWWFFOP-UHFFFAOYSA-N
XLogP9.33
TPSA153.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide (CID 159459889) is 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(C)nnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3c(C)nnc3C(C)C)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The InChIKey is LULNULJFWWFFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.C20H21N3O2/c1-16(2)25-31-30-19(5)32(25)23-13-21(20-8-6-17(3)7-9-20)12-22(14-23)26(33)29-18(4)24-15-27-10-11-28-24;1-12(2)19-22-21-14(4)23(19)18-10-16(9-17(11-18)20(24)25)15-7-5-13(3)6-8-15/h6-16,18H,1-5H3,(H,29,33);5-12H,1-4H3,(H,24,25).
What are the key properties of 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 775.96 g/mol, XLogP of 9.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 159459889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).