1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C14H13N7O3 — CID 120859870

IUPAC1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)n2)CCC1
InChIInChI=1S/C14H13N7O3/c15-14(5-2-6-14)13-16-12(24-18-13)11-8-20(19-17-11)9-3-1-4-10(7-9)21(22)23/h1,3-4,7-8H,2,5-6,15H2
InChIKeyJJNMCWNOTMZKFI-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.56
Rot. Bonds4

About 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859870) has the molecular formula C14H13N7O3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859870
Molecular FormulaC14H13N7O3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)n2)CCC1
InChIInChI=1S/C14H13N7O3/c15-14(5-2-6-14)13-16-12(24-18-13)11-8-20(19-17-11)9-3-1-4-10(7-9)21(22)23/h1,3-4,7-8H,2,5-6,15H2
InChIKeyJJNMCWNOTMZKFI-UHFFFAOYSA-N
XLogP1.56
TPSA138.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-[1-(3-chlorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862151
1-[5-[1-(3-bromophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862287
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859392
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860795
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
1-[5-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61354502
1-[5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862087
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859870) is 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)n2)CCC1.
What is the InChIKey of 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is JJNMCWNOTMZKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3/c15-14(5-2-6-14)13-16-12(24-18-13)11-8-20(19-17-11)9-3-1-4-10(7-9)21(22)23/h1,3-4,7-8H,2,5-6,15H2.
What are the key properties of 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 327.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).