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

C17H13BrN6O5 — CID 25162808

IUPACN'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESO=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN6O5/c18-12-2-4-13(5-3-12)29-8-16(25)21-22-17(26)11-1-6-14(15(7-11)24(27)28)23-10-19-9-20-23/h1-7,9-10H,8H2,(H,21,25)(H,22,26)
InChIKeyHZIAHKDXJZNLAH-UHFFFAOYSA-N
MW461.23 g/mol
LogP1.78
Rot. Bonds6

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

N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (PubChem CID 25162808) has the molecular formula C17H13BrN6O5 and a molecular weight of 461.23 g/mol. Its IUPAC name is N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
PubChem CID25162808
Molecular FormulaC17H13BrN6O5
Molecular Weight461.23 g/mol
Exact Mass460.01
IUPAC NameN'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESO=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN6O5/c18-12-2-4-13(5-3-12)29-8-16(25)21-22-17(26)11-1-6-14(15(7-11)24(27)28)23-10-19-9-20-23/h1-7,9-10H,8H2,(H,21,25)(H,22,26)
InChIKeyHZIAHKDXJZNLAH-UHFFFAOYSA-N
XLogP1.78
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 51.78
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-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55778394
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25163444
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
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-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
CID 86978714
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (CID 25162808) is N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.
What is the SMILES notation for N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The canonical SMILES for N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is O=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The InChIKey is HZIAHKDXJZNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6O5/c18-12-2-4-13(5-3-12)29-8-16(25)21-22-17(26)11-1-6-14(15(7-11)24(27)28)23-10-19-9-20-23/h1-7,9-10H,8H2,(H,21,25)(H,22,26).
What are the key properties of N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide has a molecular weight of 461.23 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is sourced from PubChem (CID 25162808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).