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

C16H11F2N5O4 — CID 17414087

IUPACN-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccccc1OC(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11F2N5O4/c17-16(18)27-14-4-2-1-3-11(14)21-15(24)10-5-6-12(13(7-10)23(25)26)22-9-19-8-20-22/h1-9,16H,(H,21,24)
InChIKeyRWCFFORJIWRDJF-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.03
Rot. Bonds6

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

N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 17414087) has the molecular formula C16H11F2N5O4 and a molecular weight of 375.29 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID17414087
Molecular FormulaC16H11F2N5O4
Molecular Weight375.29 g/mol
Exact Mass375.08
IUPAC NameN-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccccc1OC(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11F2N5O4/c17-16(18)27-14-4-2-1-3-11(14)21-15(24)10-5-6-12(13(7-10)23(25)26)22-9-19-8-20-22/h1-9,16H,(H,21,24)
InChIKeyRWCFFORJIWRDJF-UHFFFAOYSA-N
XLogP3.03
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 55833737
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 17414087) is N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1ccccc1OC(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is RWCFFORJIWRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O4/c17-16(18)27-14-4-2-1-3-11(14)21-15(24)10-5-6-12(13(7-10)23(25)26)22-9-19-8-20-22/h1-9,16H,(H,21,24).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 375.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 17414087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).