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

C19H19N5O2S — CID 71006280

IUPAC2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1C(C)=O
InChIInChI=1S/C19H19N5O2S/c1-3-24-18(15-9-10-20-11-16(15)13(2)25)22-23-19(24)27-12-17(26)21-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,21,26)
InChIKeyAJYYIUBQTVCNNP-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.29
Rot. Bonds7

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

2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71006280) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71006280
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1C(C)=O
InChIInChI=1S/C19H19N5O2S/c1-3-24-18(15-9-10-20-11-16(15)13(2)25)22-23-19(24)27-12-17(26)21-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,21,26)
InChIKeyAJYYIUBQTVCNNP-UHFFFAOYSA-N
XLogP3.29
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(1,6-naphthyridin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005846
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058493
3-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 137058482
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 90366613
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4288406
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 137058547
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71006280) is 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1C(C)=O.
What is the InChIKey of 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AJYYIUBQTVCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-3-24-18(15-9-10-20-11-16(15)13(2)25)22-23-19(24)27-12-17(26)21-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,21,26).
What are the key properties of 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 381.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71006280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).