3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole

C13H13N5O — CID 110167726

IUPAC3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(Cn3cnnc3C)n2)c1
InChIInChI=1S/C13H13N5O/c1-9-4-3-5-11(6-9)13-15-12(19-17-13)7-18-8-14-16-10(18)2/h3-6,8H,7H2,1-2H3
InChIKeyBOJOQYUTQRTPRL-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.99
Rot. Bonds3

About 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 110167726) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID110167726
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(Cn3cnnc3C)n2)c1
InChIInChI=1S/C13H13N5O/c1-9-4-3-5-11(6-9)13-15-12(19-17-13)7-18-8-14-16-10(18)2/h3-6,8H,7H2,1-2H3
InChIKeyBOJOQYUTQRTPRL-UHFFFAOYSA-N
XLogP1.99
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345084
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 27372312
3-(3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62471073
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63344995
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
(2S,4R)-4-hydroxy-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 98754040
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 51102971

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole (CID 110167726) is 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(Cn3cnnc3C)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is BOJOQYUTQRTPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-9-4-3-5-11(6-9)13-15-12(19-17-13)7-18-8-14-16-10(18)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 255.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 110167726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).