3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide

C14H17N5O — CID 154660666

IUPAC3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(Cc2nc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C14H17N5O/c1-9-2-4-11(5-3-9)13-17-12(20-18-13)6-10-7-19(8-10)14(15)16/h2-5,10H,6-8H2,1H3,(H3,15,16)
InChIKeyFABVYHINZVLGGJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.41
Rot. Bonds3

About 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide

3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide (PubChem CID 154660666) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide
PubChem CID154660666
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(Cc2nc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C14H17N5O/c1-9-2-4-11(5-3-9)13-17-12(20-18-13)6-10-7-19(8-10)14(15)16/h2-5,10H,6-8H2,1H3,(H3,15,16)
InChIKeyFABVYHINZVLGGJ-UHFFFAOYSA-N
XLogP1.41
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012918
5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide
CID 133081504
1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
CID 154661036
tert-butyl 3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]azetidine-1-carboxylate
CID 102655349
5-(2-cyclopropylethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 162262506
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91888761
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62370851
5-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 79993658
3-(4-methoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 154771153
(2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162658105
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845872
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672034

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide?
The IUPAC name of 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide (CID 154660666) is 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide.
What is the SMILES notation for 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide?
The canonical SMILES for 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide is [H]/N=C(\N)N1CC(Cc2nc(-c3ccc(C)cc3)no2)C1.
What is the InChIKey of 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide?
The InChIKey is FABVYHINZVLGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-9-2-4-11(5-3-9)13-17-12(20-18-13)6-10-7-19(8-10)14(15)16/h2-5,10H,6-8H2,1H3,(H3,15,16).
What are the key properties of 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide?
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide has a molecular weight of 271.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide is sourced from PubChem (CID 154660666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).