N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22N4O2S — CID 78789550

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC2CCOc3ccccc32)nnc1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-2-25-20(15-8-4-3-5-9-15)23-24-21(25)28-14-19(26)22-17-12-13-27-18-11-7-6-10-16(17)18/h3-11,17H,2,12-14H2,1H3,(H,22,26)
InChIKeyJNRFILQTDTYYEL-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.70
Rot. Bonds6

About N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 78789550) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID78789550
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC2CCOc3ccccc32)nnc1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-2-25-20(15-8-4-3-5-9-15)23-24-21(25)28-14-19(26)22-17-12-13-27-18-11-7-6-10-16(17)18/h3-11,17H,2,12-14H2,1H3,(H,22,26)
InChIKeyJNRFILQTDTYYEL-UHFFFAOYSA-N
XLogP3.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46606963
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46606787
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244816
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244827
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 78812704
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 34945503
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78814774

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 78789550) is N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC2CCOc3ccccc32)nnc1-c1ccccc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JNRFILQTDTYYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-2-25-20(15-8-4-3-5-9-15)23-24-21(25)28-14-19(26)22-17-12-13-27-18-11-7-6-10-16(17)18/h3-11,17H,2,12-14H2,1H3,(H,22,26).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 78789550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).