2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H19N5OS — CID 758292

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C16H19N5OS/c1-4-21-15(19-20-16(21)23-8-14(17)22)11-5-6-13-12(7-11)9(2)10(3)18-13/h5-7,18H,4,8H2,1-3H3,(H2,17,22)
InChIKeyTZJVZSBGZWFZNU-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.64
Rot. Bonds5

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 758292) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID758292
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C16H19N5OS/c1-4-21-15(19-20-16(21)23-8-14(17)22)11-5-6-13-12(7-11)9(2)10(3)18-13/h5-7,18H,4,8H2,1-3H3,(H2,17,22)
InChIKeyTZJVZSBGZWFZNU-UHFFFAOYSA-N
XLogP2.64
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-Dimethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5307604
methyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 4061337
2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
3-(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)-1H-indole
CID 1254192
N-(9-ethyl-9H-carbazol-3-yl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2218748
N-(2,4-dimethylphenyl)-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 3235796
N,N-dimethyl-2-[5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10016692
N,N-dimethyl-2-[5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10379100
4-{3-[2-(1H-Indol-3-yl)-ethylsulfanyl]-5-naphthalen-2-yl-[1,2,4]triazol-4-yl}-butylamine
CID 44397628
4-{3-[2-(7-Methyl-1H-indol-3-yl)-ethylsulfanyl]-5-quinolin-2-yl-[1,2,4]triazol-4-yl}-butylamine
CID 44397706
3-{3-[2-(1H-Indol-3-yl)-ethylsulfanyl]-5-naphthalen-2-yl-[1,2,4]triazol-4-yl}-propylamine
CID 44397834
N-isopropyl-2-[(4-methyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2823428

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 758292) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(N)=O)nnc1-c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TZJVZSBGZWFZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-4-21-15(19-20-16(21)23-8-14(17)22)11-5-6-13-12(7-11)9(2)10(3)18-13/h5-7,18H,4,8H2,1-3H3,(H2,17,22).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 329.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 758292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).