N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide

C22H26N6O2S — CID 26006165

IUPACN'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C22H26N6O2S/c1-14(19(29)25-26-20(30)16-8-6-5-7-9-16)31-21-27-24-18(28(21)23)15-10-12-17(13-11-15)22(2,3)4/h5-14H,23H2,1-4H3,(H,25,29)(H,26,30)/t14-/m1/s1
InChIKeyLCOBZEGHSGVKRU-CQSZACIVSA-N
MW438.56 g/mol
LogP2.90
Rot. Bonds5

About N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide

N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide (PubChem CID 26006165) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
PubChem CID26006165
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C22H26N6O2S/c1-14(19(29)25-26-20(30)16-8-6-5-7-9-16)31-21-27-24-18(28(21)23)15-10-12-17(13-11-15)22(2,3)4/h5-14H,23H2,1-4H3,(H,25,29)(H,26,30)/t14-/m1/s1
InChIKeyLCOBZEGHSGVKRU-CQSZACIVSA-N
XLogP2.90
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.90
H-Bond Donors ≤ 53
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'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8950847
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 55486439
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8953696
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
N'-[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8952763
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
N'-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylpropanoyl]benzohydrazide
CID 8873153
N'-[(2R)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8956180
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The IUPAC name of N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide (CID 26006165) is N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide is C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The InChIKey is LCOBZEGHSGVKRU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14(19(29)25-26-20(30)16-8-6-5-7-9-16)31-21-27-24-18(28(21)23)15-10-12-17(13-11-15)22(2,3)4/h5-14H,23H2,1-4H3,(H,25,29)(H,26,30)/t14-/m1/s1.
What are the key properties of N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide has a molecular weight of 438.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide is sourced from PubChem (CID 26006165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).