2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide

C20H20ClN5O3S — CID 55436154

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1C
InChIInChI=1S/C20H20ClN5O3S/c1-12-3-8-16(9-13(12)2)29-11-18(28)23-22-17(27)10-26-19(24-25-20(26)30)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28)(H,25,30)
InChIKeyDCJWWWBDSGJDDL-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.10
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide (PubChem CID 55436154) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
PubChem CID55436154
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1C
InChIInChI=1S/C20H20ClN5O3S/c1-12-3-8-16(9-13(12)2)29-11-18(28)23-22-17(27)10-26-19(24-25-20(26)30)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28)(H,25,30)
InChIKeyDCJWWWBDSGJDDL-UHFFFAOYSA-N
XLogP3.10
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.10
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-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572463
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55953926
4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
CID 25442692
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
CID 46525977
N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 24668487
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46598291
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 30859793
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 42236857

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide (CID 55436154) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide is Cc1ccc(OCC(=O)NNC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1C.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
The InChIKey is DCJWWWBDSGJDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-12-3-8-16(9-13(12)2)29-11-18(28)23-22-17(27)10-26-19(24-25-20(26)30)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28)(H,25,30).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide has a molecular weight of 445.93 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 55436154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).