5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid

C14H12N4O3 — CID 136991715

IUPAC5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
SMILESCc1ccccc1Cc1noc(-c2[nH]cnc2C(=O)O)n1
InChIInChI=1S/C14H12N4O3/c1-8-4-2-3-5-9(8)6-10-17-13(21-18-10)11-12(14(19)20)16-7-15-11/h2-5,7H,6H2,1H3,(H,15,16)(H,19,20)
InChIKeyJFJYCMQVBAUIHZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.06
Rot. Bonds4

About 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid

5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid (PubChem CID 136991715) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
PubChem CID136991715
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
SMILESCc1ccccc1Cc1noc(-c2[nH]cnc2C(=O)O)n1
InChIInChI=1S/C14H12N4O3/c1-8-4-2-3-5-9(8)6-10-17-13(21-18-10)11-12(14(19)20)16-7-15-11/h2-5,7H,6H2,1H3,(H,15,16)(H,19,20)
InChIKeyJFJYCMQVBAUIHZ-UHFFFAOYSA-N
XLogP2.06
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991683
5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991713
5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-imidazole-4-carboxylic acid
CID 136991685
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
3-fluoro-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136789900
2-methyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846134
4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63654384
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811636
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104742960
1-[2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,3-diazinane-2,4-dione
CID 28685320
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid (CID 136991715) is 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid is Cc1ccccc1Cc1noc(-c2[nH]cnc2C(=O)O)n1.
What is the InChIKey of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
The InChIKey is JFJYCMQVBAUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-4-2-3-5-9(8)6-10-17-13(21-18-10)11-12(14(19)20)16-7-15-11/h2-5,7H,6H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 136991715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).