2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C11H11ClN4O2S — CID 2087866

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN4O2S/c12-7-1-3-8(4-2-7)18-5-10-14-11(16-15-10)19-6-9(13)17/h1-4H,5-6H2,(H2,13,17)(H,14,15,16)
InChIKeyTUODYNFDUNSVKV-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.61
Rot. Bonds6

About 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2087866) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2087866
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN4O2S/c12-7-1-3-8(4-2-7)18-5-10-14-11(16-15-10)19-6-9(13)17/h1-4H,5-6H2,(H2,13,17)(H,14,15,16)
InChIKeyTUODYNFDUNSVKV-UHFFFAOYSA-N
XLogP1.61
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2087866) is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TUODYNFDUNSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c12-7-1-3-8(4-2-7)18-5-10-14-11(16-15-10)19-6-9(13)17/h1-4H,5-6H2,(H2,13,17)(H,14,15,16).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 298.76 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2087866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).