2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C18H19N5OS — CID 646117

IUPAC2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1cccnc1
InChIInChI=1S/C18H19N5OS/c1-3-13-7-4-5-9-15(13)23-17(14-8-6-10-20-11-14)21-22-18(23)25-12-16(24)19-2/h4-11H,3,12H2,1-2H3,(H,19,24)
InChIKeyNUFVOMODTVERJC-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.73
Rot. Bonds6

About 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 646117) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID646117
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1cccnc1
InChIInChI=1S/C18H19N5OS/c1-3-13-7-4-5-9-15(13)23-17(14-8-6-10-20-11-14)21-22-18(23)25-12-16(24)19-2/h4-11H,3,12H2,1-2H3,(H,19,24)
InChIKeyNUFVOMODTVERJC-UHFFFAOYSA-N
XLogP2.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 646117) is 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is NUFVOMODTVERJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-3-13-7-4-5-9-15(13)23-17(14-8-6-10-20-11-14)21-22-18(23)25-12-16(24)19-2/h4-11H,3,12H2,1-2H3,(H,19,24).
What are the key properties of 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 353.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 646117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).