N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

C13H12F2N6O4 — CID 4773196

IUPACN-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cnc([N+](=O)[O-])n1)NN=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N6O4/c14-12(15)25-10-3-1-9(2-4-10)7-17-18-11(22)5-6-20-8-16-13(19-20)21(23)24/h1-4,7-8,12H,5-6H2,(H,18,22)
InChIKeyCONTYMJLLOLVKB-UHFFFAOYSA-N
MW354.27 g/mol
LogP1.33
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 4773196) has the molecular formula C13H12F2N6O4 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID4773196
Molecular FormulaC13H12F2N6O4
Molecular Weight354.27 g/mol
Exact Mass354.09
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cnc([N+](=O)[O-])n1)NN=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N6O4/c14-12(15)25-10-3-1-9(2-4-10)7-17-18-11(22)5-6-20-8-16-13(19-20)21(23)24/h1-4,7-8,12H,5-6H2,(H,18,22)
InChIKeyCONTYMJLLOLVKB-UHFFFAOYSA-N
XLogP1.33
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 4773196) is N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is O=C(CCn1cnc([N+](=O)[O-])n1)NN=Cc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is CONTYMJLLOLVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6O4/c14-12(15)25-10-3-1-9(2-4-10)7-17-18-11(22)5-6-20-8-16-13(19-20)21(23)24/h1-4,7-8,12H,5-6H2,(H,18,22).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide has a molecular weight of 354.27 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 4773196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).