4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide

C22H24ClN5O3S — CID 24537808

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-3-4-19-24-27-22(32)28(19)12-20(29)25-26-21(30)16-7-5-15(6-8-16)13-31-17-9-10-18(23)14(2)11-17/h5-11H,3-4,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,27,32)
InChIKeyXFGQPGSAGMYEFB-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.90
Rot. Bonds8

About 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide

4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide (PubChem CID 24537808) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
PubChem CID24537808
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-3-4-19-24-27-22(32)28(19)12-20(29)25-26-21(30)16-7-5-15(6-8-16)13-31-17-9-10-18(23)14(2)11-17/h5-11H,3-4,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,27,32)
InChIKeyXFGQPGSAGMYEFB-UHFFFAOYSA-N
XLogP3.90
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135991431
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154
N-[3-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-oxopropyl]thiophene-3-carboxamide
CID 30458940
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-1-methyl-2-oxoquinoline-4-carbohydrazide
CID 55756044
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 24606049

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide (CID 24537808) is 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide is CCCc1n[nH]c(=S)n1CC(=O)NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
The InChIKey is XFGQPGSAGMYEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-3-4-19-24-27-22(32)28(19)12-20(29)25-26-21(30)16-7-5-15(6-8-16)13-31-17-9-10-18(23)14(2)11-17/h5-11H,3-4,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,27,32).
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide?
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide has a molecular weight of 473.99 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide is sourced from PubChem (CID 24537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).