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

C16H11F2N5O4 — CID 26738408

IUPACN-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11F2N5O4/c17-16(18)27-12-4-2-11(3-5-12)21-15(24)10-1-6-13(14(7-10)23(25)26)22-9-19-8-20-22/h1-9,16H,(H,21,24)
InChIKeyQIPJTYFLVROFIQ-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.03
Rot. Bonds6

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

N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 26738408) has the molecular formula C16H11F2N5O4 and a molecular weight of 375.29 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID26738408
Molecular FormulaC16H11F2N5O4
Molecular Weight375.29 g/mol
Exact Mass375.08
IUPAC NameN-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11F2N5O4/c17-16(18)27-12-4-2-11(3-5-12)21-15(24)10-1-6-13(14(7-10)23(25)26)22-9-19-8-20-22/h1-9,16H,(H,21,24)
InChIKeyQIPJTYFLVROFIQ-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

N-(4-Methoxy-2-nitro-phenyl)-4-tetrazol-1-yl-benzamide
CID 3165712
N-(4-methoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473812
3-(tetrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 9502972
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979931
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981119
N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25161705
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 4853358
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25161906
N-(3,4-dimethoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473802
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979756

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 26738408) is N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1ccc(OC(F)F)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QIPJTYFLVROFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O4/c17-16(18)27-12-4-2-11(3-5-12)21-15(24)10-1-6-13(14(7-10)23(25)26)22-9-19-8-20-22/h1-9,16H,(H,21,24).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[4-(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-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 26738408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).