N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide

C18H15FN6O5 — CID 26771959

IUPACN'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN6O5/c1-11(30-16-5-3-2-4-13(16)19)17(26)22-23-18(27)12-6-7-14(15(8-12)25(28)29)24-10-20-9-21-24/h2-11H,1H3,(H,22,26)(H,23,27)/t11-/m1/s1
InChIKeyVYSZUFBHYIQLNB-LLVKDONJSA-N
MW414.35 g/mol
LogP1.54
Rot. Bonds6

About N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide

N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (PubChem CID 26771959) has the molecular formula C18H15FN6O5 and a molecular weight of 414.35 g/mol. Its IUPAC name is N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
PubChem CID26771959
Molecular FormulaC18H15FN6O5
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC NameN'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN6O5/c1-11(30-16-5-3-2-4-13(16)19)17(26)22-23-18(27)12-6-7-14(15(8-12)25(28)29)24-10-20-9-21-24/h2-11H,1H3,(H,22,26)(H,23,27)/t11-/m1/s1
InChIKeyVYSZUFBHYIQLNB-LLVKDONJSA-N
XLogP1.54
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methoxy-3-nitrobenzohydrazide
CID 7927420
4-ethoxy-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9393219
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 55342062
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
CID 27815245
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N'-[2-(2-fluorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 43003717
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The IUPAC name of N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (CID 26771959) is N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.
What is the SMILES notation for N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The canonical SMILES for N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The InChIKey is VYSZUFBHYIQLNB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15FN6O5/c1-11(30-16-5-3-2-4-13(16)19)17(26)22-23-18(27)12-6-7-14(15(8-12)25(28)29)24-10-20-9-21-24/h2-11H,1H3,(H,22,26)(H,23,27)/t11-/m1/s1.
What are the key properties of N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide has a molecular weight of 414.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is sourced from PubChem (CID 26771959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).