4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide

C18H17BrN6O2 — CID 86874442

IUPAC4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide
SMILESO=C(CCCn1nnc(-c2ccccc2)n1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN6O2/c19-15-10-8-14(9-11-15)18(27)22-20-16(26)7-4-12-25-23-17(21-24-25)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,20,26)(H,22,27)
InChIKeyWYFTXHMTKCCZMO-UHFFFAOYSA-N
MW429.28 g/mol
LogP2.34
Rot. Bonds6

About 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide

4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide (PubChem CID 86874442) has the molecular formula C18H17BrN6O2 and a molecular weight of 429.28 g/mol. Its IUPAC name is 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide
PubChem CID86874442
Molecular FormulaC18H17BrN6O2
Molecular Weight429.28 g/mol
Exact Mass428.06
IUPAC Name4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide
SMILESO=C(CCCn1nnc(-c2ccccc2)n1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN6O2/c19-15-10-8-14(9-11-15)18(27)22-20-16(26)7-4-12-25-23-17(21-24-25)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,20,26)(H,22,27)
InChIKeyWYFTXHMTKCCZMO-UHFFFAOYSA-N
XLogP2.34
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-bromobenzoyl)hydrazinyl]-5-oxopentanoic acid
CID 15380519
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317
5-bromo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]pyridine-3-carbohydrazide
CID 27709879
4-(methoxymethyl)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]benzohydrazide
CID 8635386
4-hexoxy-N'-[2-(5-phenyltetrazol-2-yl)acetyl]benzohydrazide
CID 9468307
N'-[2-(5-phenyltetrazol-2-yl)acetyl]naphthalene-2-carbohydrazide
CID 9468291
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 95295934
N-(2-hydroxy-2,3-dimethylbutyl)-4-(5-phenyltetrazol-2-yl)butanamide
CID 111484159
2-amino-N-[4-(5-phenyltetrazol-2-yl)butyl]acetamide
CID 177376612
3-phenyl-N'-[2-(5-phenyltetrazol-2-yl)acetyl]propanehydrazide
CID 9468283
4-[2-(4-bromobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 3155815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide (CID 86874442) is 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide is O=C(CCCn1nnc(-c2ccccc2)n1)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide?
The InChIKey is WYFTXHMTKCCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O2/c19-15-10-8-14(9-11-15)18(27)22-20-16(26)7-4-12-25-23-17(21-24-25)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,20,26)(H,22,27).
What are the key properties of 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide?
4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide has a molecular weight of 429.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide is sourced from PubChem (CID 86874442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).