N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

C22H24ClN5O3S — CID 2500855

IUPACN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-15-12-18(23)9-10-19(15)31-11-3-4-20(29)25-26-21(30)17-7-5-16(6-8-17)13-32-22-27-24-14-28(22)2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyITQNKMUQSOQBJQ-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.69
Rot. Bonds9

About N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (PubChem CID 2500855) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
PubChem CID2500855
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-15-12-18(23)9-10-19(15)31-11-3-4-20(29)25-26-21(30)17-7-5-16(6-8-17)13-32-22-27-24-14-28(22)2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyITQNKMUQSOQBJQ-UHFFFAOYSA-N
XLogP3.69
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 4779955
5-chloro-2-methoxy-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 2565135
N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 24375949
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 24447680
2-({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-(4-methylbenzoyl)acetohydrazide
CID 1135045
N-[(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 2340600
N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 2342577
N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 2408311
4-[(4-ethylphenoxy)methyl]-N-[3-(methylsulfanyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 4866974
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 5672245
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 5672682
N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 5682979

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (CID 2500855) is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccc(CSc2nncn2C)cc1.
What is the InChIKey of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is ITQNKMUQSOQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-15-12-18(23)9-10-19(15)31-11-3-4-20(29)25-26-21(30)17-7-5-16(6-8-17)13-32-22-27-24-14-28(22)2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 473.99 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 2500855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).