2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide

C16H20IN5O2S — CID 27762979

IUPAC2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2I)nnc1N1CCOCC1
InChIInChI=1S/C16H20IN5O2S/c1-2-22-15(21-7-9-24-10-8-21)19-20-16(22)25-11-14(23)18-13-6-4-3-5-12(13)17/h3-6H,2,7-11H2,1H3,(H,18,23)
InChIKeyPCRPXUBJOGXCDN-UHFFFAOYSA-N
MW473.34 g/mol
LogP2.47
Rot. Bonds6

About 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide

2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide (PubChem CID 27762979) has the molecular formula C16H20IN5O2S and a molecular weight of 473.34 g/mol. Its IUPAC name is 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide
PubChem CID27762979
Molecular FormulaC16H20IN5O2S
Molecular Weight473.34 g/mol
Exact Mass473.04
IUPAC Name2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2I)nnc1N1CCOCC1
InChIInChI=1S/C16H20IN5O2S/c1-2-22-15(21-7-9-24-10-8-21)19-20-16(22)25-11-14(23)18-13-6-4-3-5-12(13)17/h3-6H,2,7-11H2,1H3,(H,18,23)
InChIKeyPCRPXUBJOGXCDN-UHFFFAOYSA-N
XLogP2.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27762665
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8838312
N'-[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 8838351
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838182
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838249
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2994135
4-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8905024
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 17405602
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 18773552
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 8838317
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 8838194
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 8838297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide (CID 27762979) is 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2I)nnc1N1CCOCC1.
What is the InChIKey of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide?
The InChIKey is PCRPXUBJOGXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN5O2S/c1-2-22-15(21-7-9-24-10-8-21)19-20-16(22)25-11-14(23)18-13-6-4-3-5-12(13)17/h3-6H,2,7-11H2,1H3,(H,18,23).
What are the key properties of 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide?
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide has a molecular weight of 473.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide is sourced from PubChem (CID 27762979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).