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

C20H21N5O3S — CID 8953696

IUPACN'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)NNC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O3S/c1-13(18(26)22-23-19(27)15-7-5-4-6-8-15)29-20-24-21-17(25(20)2)14-9-11-16(28-3)12-10-14/h4-13H,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyRLJIAHVOIXPZFE-ZDUSSCGKSA-N
MW411.49 g/mol
LogP2.43
Rot. Bonds6

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

N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide (PubChem CID 8953696) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
PubChem CID8953696
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)NNC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O3S/c1-13(18(26)22-23-19(27)15-7-5-4-6-8-15)29-20-24-21-17(25(20)2)14-9-11-16(28-3)12-10-14/h4-13H,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyRLJIAHVOIXPZFE-ZDUSSCGKSA-N
XLogP2.43
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.43
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

(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453
N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 26006165
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2510113
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235515

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide (CID 8953696) is N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide is COc1ccc(-c2nnc(S[C@@H](C)C(=O)NNC(=O)c3ccccc3)n2C)cc1.
What is the InChIKey of N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
The InChIKey is RLJIAHVOIXPZFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13(18(26)22-23-19(27)15-7-5-4-6-8-15)29-20-24-21-17(25(20)2)14-9-11-16(28-3)12-10-14/h4-13H,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1.
What are the key properties of N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide?
N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide has a molecular weight of 411.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide is sourced from PubChem (CID 8953696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).