2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C21H20ClN5O3S — CID 55319320

IUPAC2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESC=CCn1c(SCC(=O)NNC(=O)c2ccccc2Cl)nnc1-c1ccccc1OC
InChIInChI=1S/C21H20ClN5O3S/c1-3-12-27-19(15-9-5-7-11-17(15)30-2)24-26-21(27)31-13-18(28)23-25-20(29)14-8-4-6-10-16(14)22/h3-11H,1,12-13H2,2H3,(H,23,28)(H,25,29)
InChIKeyWABQFWHMCMAQRG-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.35
Rot. Bonds8

About 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 55319320) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID55319320
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESC=CCn1c(SCC(=O)NNC(=O)c2ccccc2Cl)nnc1-c1ccccc1OC
InChIInChI=1S/C21H20ClN5O3S/c1-3-12-27-19(15-9-5-7-11-17(15)30-2)24-26-21(27)31-13-18(28)23-25-20(29)14-8-4-6-10-16(14)22/h3-11H,1,12-13H2,2H3,(H,23,28)(H,25,29)
InChIKeyWABQFWHMCMAQRG-UHFFFAOYSA-N
XLogP3.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17301660
N-(4-chloro-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040770
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386184
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869853
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9341353
N-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975539
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46674880
4-[[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2552099
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3980300
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1264567
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 7012009
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 4786260

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 55319320) is 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is C=CCn1c(SCC(=O)NNC(=O)c2ccccc2Cl)nnc1-c1ccccc1OC.
What is the InChIKey of 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is WABQFWHMCMAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-3-12-27-19(15-9-5-7-11-17(15)30-2)24-26-21(27)31-13-18(28)23-25-20(29)14-8-4-6-10-16(14)22/h3-11H,1,12-13H2,2H3,(H,23,28)(H,25,29).
What are the key properties of 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 457.94 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 55319320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).