N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide

C23H19ClN6O2S — CID 55376043

IUPACN'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19ClN6O2S/c24-19-10-12-20(13-11-19)33-15-21(31)25-27-23(32)18-8-6-16(7-9-18)14-30-28-22(26-29-30)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,25,31)(H,27,32)
InChIKeyPCOLIXYCSZYWLZ-UHFFFAOYSA-N
MW478.97 g/mol
LogP3.60
Rot. Bonds7

About N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide

N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide (PubChem CID 55376043) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
PubChem CID55376043
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19ClN6O2S/c24-19-10-12-20(13-11-19)33-15-21(31)25-27-23(32)18-8-6-16(7-9-18)14-30-28-22(26-29-30)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,25,31)(H,27,32)
InChIKeyPCOLIXYCSZYWLZ-UHFFFAOYSA-N
XLogP3.60
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 27709841
N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]naphthalene-2-carbohydrazide
CID 24541843
5-bromo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]pyridine-3-carbohydrazide
CID 27709879
2,3-dichloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541848
2-ethylsulfanyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24658106
6-oxo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-1H-pyridine-3-carbohydrazide
CID 24541890
N'-[3-(3-chloro-4-methylphenyl)propanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 24586128
(E)-N-[2-oxo-2-[2-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 55376248
3,4-dimethyl-N-[2-oxo-2-[2-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]hydrazinyl]ethyl]benzamide
CID 24541956
N'-(2-benzylsulfanylpropanoyl)-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 55792292
6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 46652914
2-phenyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]triazole-4-carbohydrazide
CID 24541902

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide (CID 55376043) is N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide is O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The InChIKey is PCOLIXYCSZYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c24-19-10-12-20(13-11-19)33-15-21(31)25-27-23(32)18-8-6-16(7-9-18)14-30-28-22(26-29-30)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,25,31)(H,27,32).
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide has a molecular weight of 478.97 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide is sourced from PubChem (CID 55376043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).