N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine

C12H10F3N5O3 — CID 175933331

IUPACN-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC=CCCNc1ncc([N+](=O)[O-])c(-c2nnco2)c1C(F)(F)F
InChIInChI=1S/C12H10F3N5O3/c1-2-3-4-16-10-9(12(13,14)15)8(11-19-18-6-23-11)7(5-17-10)20(21)22/h2,5-6H,1,3-4H2,(H,16,17)
InChIKeyALJBHIIGJBIIRV-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.05
Rot. Bonds6

About N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine

N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 175933331) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID175933331
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC NameN-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC=CCCNc1ncc([N+](=O)[O-])c(-c2nnco2)c1C(F)(F)F
InChIInChI=1S/C12H10F3N5O3/c1-2-3-4-16-10-9(12(13,14)15)8(11-19-18-6-23-11)7(5-17-10)20(21)22/h2,5-6H,1,3-4H2,(H,16,17)
InChIKeyALJBHIIGJBIIRV-UHFFFAOYSA-N
XLogP3.05
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 175933331) is N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine is C=CCCNc1ncc([N+](=O)[O-])c(-c2nnco2)c1C(F)(F)F.
What is the InChIKey of N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ALJBHIIGJBIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c1-2-3-4-16-10-9(12(13,14)15)8(11-19-18-6-23-11)7(5-17-10)20(21)22/h2,5-6H,1,3-4H2,(H,16,17).
What are the key properties of N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 329.24 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-5-nitro-4-(1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 175933331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).