N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide

C19H19N5O2S2 — CID 8879004

IUPACN'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
SMILESC[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H19N5O2S2/c1-12(17(25)21-22-18(26)13-6-3-2-4-7-13)28-19-23-20-16(15-8-5-11-27-15)24(19)14-9-10-14/h2-8,11-12,14H,9-10H2,1H3,(H,21,25)(H,22,26)/t12-/m0/s1
InChIKeyZJLLJVGYAFWRFX-LBPRGKRZSA-N
MW413.53 g/mol
LogP3.28
Rot. Bonds6

About N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide

N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide (PubChem CID 8879004) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
PubChem CID8879004
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC NameN'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
SMILESC[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H19N5O2S2/c1-12(17(25)21-22-18(26)13-6-3-2-4-7-13)28-19-23-20-16(15-8-5-11-27-15)24(19)14-9-10-14/h2-8,11-12,14H,9-10H2,1H3,(H,21,25)(H,22,26)/t12-/m0/s1
InChIKeyZJLLJVGYAFWRFX-LBPRGKRZSA-N
XLogP3.28
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.28
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

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 60598267
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41291903
(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7649032
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 41235221
(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46822934
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 60598295

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide (CID 8879004) is N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide is C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide?
The InChIKey is ZJLLJVGYAFWRFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-12(17(25)21-22-18(26)13-6-3-2-4-7-13)28-19-23-20-16(15-8-5-11-27-15)24(19)14-9-10-14/h2-8,11-12,14H,9-10H2,1H3,(H,21,25)(H,22,26)/t12-/m0/s1.
What are the key properties of N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide?
N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide has a molecular weight of 413.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide is sourced from PubChem (CID 8879004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).