N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide

C19H20N6O2S — CID 9066432

IUPACN'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N6O2S/c1-12-9-13(2)11-16(10-12)25-19(22-23-24-25)28-14(3)17(26)20-21-18(27)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,26)(H,21,27)/t14-/m0/s1
InChIKeyZDZOQNKOOZGVNI-AWEZNQCLSA-N
MW396.48 g/mol
LogP2.22
Rot. Bonds5

About N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide

N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide (PubChem CID 9066432) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
PubChem CID9066432
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N6O2S/c1-12-9-13(2)11-16(10-12)25-19(22-23-24-25)28-14(3)17(26)20-21-18(27)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,26)(H,21,27)/t14-/m0/s1
InChIKeyZDZOQNKOOZGVNI-AWEZNQCLSA-N
XLogP2.22
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.22
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'-[(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
CID 8953217
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 9002573
N'-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylpropanoyl]benzohydrazide
CID 8873153
(2R)-N-(4-acetamidophenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8827394
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 9002642
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 9002694
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
(2S)-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 41312479
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide (CID 9066432) is N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide is Cc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1.
What is the InChIKey of N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide?
The InChIKey is ZDZOQNKOOZGVNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-12-9-13(2)11-16(10-12)25-19(22-23-24-25)28-14(3)17(26)20-21-18(27)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,26)(H,21,27)/t14-/m0/s1.
What are the key properties of N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide?
N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide has a molecular weight of 396.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide is sourced from PubChem (CID 9066432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).