N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide

C18H16N6O5 — CID 24979129

IUPACN'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESCc1ccccc1OCC(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-12-4-2-3-5-16(12)29-9-17(25)21-22-18(26)13-6-7-14(15(8-13)24(27)28)23-11-19-10-20-23/h2-8,10-11H,9H2,1H3,(H,21,25)(H,22,26)
InChIKeyUCZYUEKTHYJUIO-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.32
Rot. Bonds6

About N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide

N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (PubChem CID 24979129) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
PubChem CID24979129
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC NameN'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESCc1ccccc1OCC(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-12-4-2-3-5-16(12)29-9-17(25)21-22-18(26)13-6-7-14(15(8-13)24(27)28)23-11-19-10-20-23/h2-8,10-11H,9H2,1H3,(H,21,25)(H,22,26)
InChIKeyUCZYUEKTHYJUIO-UHFFFAOYSA-N
XLogP1.32
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.32
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'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25162808
4-(methylamino)-N'-[2-(2-methylphenoxy)acetyl]-3-nitrobenzohydrazide
CID 9157370
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24982239
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
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-(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-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The IUPAC name of N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (CID 24979129) is N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.
What is the SMILES notation for N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The canonical SMILES for N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The InChIKey is UCZYUEKTHYJUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-12-4-2-3-5-16(12)29-9-17(25)21-22-18(26)13-6-7-14(15(8-13)24(27)28)23-11-19-10-20-23/h2-8,10-11H,9H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide has a molecular weight of 396.36 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is sourced from PubChem (CID 24979129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).