2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H17N5OS — CID 644608

IUPAC2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1C
InChIInChI=1S/C17H17N5OS/c1-11-6-5-8-14(12(11)2)22-16(13-7-3-4-9-19-13)20-21-17(22)24-10-15(18)23/h3-9H,10H2,1-2H3,(H2,18,23)
InChIKeyFOCKLAONXAXTGO-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.52
Rot. Bonds5

About 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 644608) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID644608
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1C
InChIInChI=1S/C17H17N5OS/c1-11-6-5-8-14(12(11)2)22-16(13-7-3-4-9-19-13)20-21-17(22)24-10-15(18)23/h3-9H,10H2,1-2H3,(H2,18,23)
InChIKeyFOCKLAONXAXTGO-UHFFFAOYSA-N
XLogP2.52
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 644608) is 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FOCKLAONXAXTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-6-5-8-14(12(11)2)22-16(13-7-3-4-9-19-13)20-21-17(22)24-10-15(18)23/h3-9H,10H2,1-2H3,(H2,18,23).
What are the key properties of 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 339.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 644608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).