N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide

C22H23N9O2S — CID 4850298

IUPACN'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)nnc1-c1ccccc1C
InChIInChI=1S/C22H23N9O2S/c1-3-30-21(17-12-8-7-9-15(17)2)26-27-22(30)34-14-19(33)24-23-18(32)13-31-28-20(25-29-31)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3,(H,23,32)(H,24,33)
InChIKeyNIWKNEGLEIIXJB-UHFFFAOYSA-N
MW477.55 g/mol
LogP1.87
Rot. Bonds8

About N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide

N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide (PubChem CID 4850298) has the molecular formula C22H23N9O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide
PubChem CID4850298
Molecular FormulaC22H23N9O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC NameN'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)nnc1-c1ccccc1C
InChIInChI=1S/C22H23N9O2S/c1-3-30-21(17-12-8-7-9-15(17)2)26-27-22(30)34-14-19(33)24-23-18(32)13-31-28-20(25-29-31)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3,(H,23,32)(H,24,33)
InChIKeyNIWKNEGLEIIXJB-UHFFFAOYSA-N
XLogP1.87
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 649024
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
N,N-diethyl-4-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 26899564
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 34753517
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
2,2-diphenyl-N'-[2-(5-phenyltetrazol-2-yl)acetyl]acetohydrazide
CID 9468304
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
CID 78628416
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7321086

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide?
The IUPAC name of N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide (CID 4850298) is N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide.
What is the SMILES notation for N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide?
The canonical SMILES for N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide is CCn1c(SCC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)nnc1-c1ccccc1C.
What is the InChIKey of N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide?
The InChIKey is NIWKNEGLEIIXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2S/c1-3-30-21(17-12-8-7-9-15(17)2)26-27-22(30)34-14-19(33)24-23-18(32)13-31-28-20(25-29-31)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3,(H,23,32)(H,24,33).
What are the key properties of N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide?
N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide has a molecular weight of 477.55 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(5-phenyltetrazol-2-yl)acetohydrazide is sourced from PubChem (CID 4850298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).