3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine

C40H38N12O5 — CID 158501624

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccccc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N6O2.C10H12N4.C10H8N2O3/c1-13-22-19(26-28-13)15-8-5-9-16(12-15)20(27)21-11-10-17-23-18(25-24-17)14-6-3-2-4-7-14;11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,12H,10-11H2,1H3,(H,21,27)(H,23,24,25);1-5H,6-7,11H2,(H,12,13,14);2-5H,1H3,(H,13,14)
InChIKeyHJYQYKWXNAHWDY-UHFFFAOYSA-N
MW766.82 g/mol
LogP5.52
Rot. Bonds11

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 158501624) has the molecular formula C40H38N12O5 and a molecular weight of 766.82 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID158501624
Molecular FormulaC40H38N12O5
Molecular Weight766.82 g/mol
Exact Mass766.31
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccccc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H18N6O2.C10H12N4.C10H8N2O3/c1-13-22-19(26-28-13)15-8-5-9-16(12-15)20(27)21-11-10-17-23-18(25-24-17)14-6-3-2-4-7-14;11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,12H,10-11H2,1H3,(H,21,27)(H,23,24,25);1-5H,6-7,11H2,(H,12,13,14);2-5H,1H3,(H,13,14)
InChIKeyHJYQYKWXNAHWDY-UHFFFAOYSA-N
XLogP5.52
TPSA253.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 53008569
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159124092
N-(2-phenylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973301
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 159455674
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 46354883
5-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazine-2-carboxamide
CID 75508286
1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 86793946
2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
CID 158166388
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[3-[[4-methyl-5-(1-phenylethenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 168974642
3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 75485072
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332
2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethanamine
CID 170868647

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine (CID 158501624) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine is Cc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccccc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is HJYQYKWXNAHWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2.C10H12N4.C10H8N2O3/c1-13-22-19(26-28-13)15-8-5-9-16(12-15)20(27)21-11-10-17-23-18(25-24-17)14-6-3-2-4-7-14;11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,12H,10-11H2,1H3,(H,21,27)(H,23,24,25);1-5H,6-7,11H2,(H,12,13,14);2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine?
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 766.82 g/mol, XLogP of 5.52, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 158501624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).