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

C18H17FN6O2S — CID 8950847

IUPACN'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
SMILESC[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H17FN6O2S/c1-11(16(26)22-23-17(27)12-7-3-2-4-8-12)28-18-24-21-15(25(18)20)13-9-5-6-10-14(13)19/h2-11H,20H2,1H3,(H,22,26)(H,23,27)/t11-/m1/s1
InChIKeyBOYTWTSNWVJCDN-LLVKDONJSA-N
MW400.44 g/mol
LogP1.74
Rot. Bonds5

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

N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide (PubChem CID 8950847) has the molecular formula C18H17FN6O2S and a molecular weight of 400.44 g/mol. Its IUPAC name is N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
PubChem CID8950847
Molecular FormulaC18H17FN6O2S
Molecular Weight400.44 g/mol
Exact Mass400.11
IUPAC NameN'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
SMILESC[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H17FN6O2S/c1-11(16(26)22-23-17(27)12-7-3-2-4-8-12)28-18-24-21-15(25(18)20)13-9-5-6-10-14(13)19/h2-11H,20H2,1H3,(H,22,26)(H,23,27)/t11-/m1/s1
InChIKeyBOYTWTSNWVJCDN-LLVKDONJSA-N
XLogP1.74
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide with MolForge

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Related Compounds

N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 26006165
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 78703079
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41208515
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 78589501
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845218
(2S)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989745
(2R)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989746
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 8539017
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The IUPAC name of N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide (CID 8950847) is N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide is C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The InChIKey is BOYTWTSNWVJCDN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17FN6O2S/c1-11(16(26)22-23-17(27)12-7-3-2-4-8-12)28-18-24-21-15(25(18)20)13-9-5-6-10-14(13)19/h2-11H,20H2,1H3,(H,22,26)(H,23,27)/t11-/m1/s1.
What are the key properties of N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide has a molecular weight of 400.44 g/mol, XLogP of 1.74, 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-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide is sourced from PubChem (CID 8950847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).