2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H20N4O3S — CID 146616453

IUPAC2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(C(O)O)c1
InChIInChI=1S/C19H20N4O3S/c1-2-23-17(13-7-6-8-14(11-13)18(25)26)21-22-19(23)27-12-16(24)20-15-9-4-3-5-10-15/h3-11,18,25-26H,2,12H2,1H3,(H,20,24)
InChIKeyXGRSJRIGVJLSNZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.68
Rot. Bonds7

About 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 146616453) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID146616453
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(C(O)O)c1
InChIInChI=1S/C19H20N4O3S/c1-2-23-17(13-7-6-8-14(11-13)18(25)26)21-22-19(23)27-12-16(24)20-15-9-4-3-5-10-15/h3-11,18,25-26H,2,12H2,1H3,(H,20,24)
InChIKeyXGRSJRIGVJLSNZ-UHFFFAOYSA-N
XLogP2.68
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371162
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 21371150
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
2-[[5-(2,3-dihydro-1-benzofuran-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006614
2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53127880
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 146616453) is 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(C(O)O)c1.
What is the InChIKey of 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is XGRSJRIGVJLSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-23-17(13-7-6-8-14(11-13)18(25)26)21-22-19(23)27-12-16(24)20-15-9-4-3-5-10-15/h3-11,18,25-26H,2,12H2,1H3,(H,20,24).
What are the key properties of 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 384.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 146616453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).