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

C19H18N6O5 — CID 25161705

IUPACN'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N6O5/c1-2-13-3-6-15(7-4-13)30-10-18(26)22-23-19(27)14-5-8-16(17(9-14)25(28)29)24-12-20-11-21-24/h3-9,11-12H,2,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyXUQXUQITJYMNDV-UHFFFAOYSA-N
MW410.39 g/mol
LogP1.58
Rot. Bonds7

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

N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (PubChem CID 25161705) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
PubChem CID25161705
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC NameN'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N6O5/c1-2-13-3-6-15(7-4-13)30-10-18(26)22-23-19(27)14-5-8-16(17(9-14)25(28)29)24-12-20-11-21-24/h3-9,11-12H,2,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyXUQXUQITJYMNDV-UHFFFAOYSA-N
XLogP1.58
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.58
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-(4-methoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473812
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'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25162808
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25161906
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
N'-[2-(4-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979879
N'-[2-(2-chlorophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25163899
N'-[2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25162866
2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 2710541
4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 9117345

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The IUPAC name of N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (CID 25161705) is N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.
What is the SMILES notation for N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The canonical SMILES for N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is CCc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The InChIKey is XUQXUQITJYMNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5/c1-2-13-3-6-15(7-4-13)30-10-18(26)22-23-19(27)14-5-8-16(17(9-14)25(28)29)24-12-20-11-21-24/h3-9,11-12H,2,10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide has a molecular weight of 410.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is sourced from PubChem (CID 25161705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).