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

C19H19ClN4O2S — CID 29316962

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)NCCc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c20-15-6-8-16(9-7-15)26-12-17-22-19(24-23-17)27-13-18(25)21-11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,25)(H,22,23,24)
InChIKeyDEMRVHGRBAJSSO-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.49
Rot. Bonds9

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

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 29316962) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID29316962
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)NCCc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c20-15-6-8-16(9-7-15)26-12-17-22-19(24-23-17)27-13-18(25)21-11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,25)(H,22,23,24)
InChIKeyDEMRVHGRBAJSSO-UHFFFAOYSA-N
XLogP3.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.49
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]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 29316962) is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)NCCc1ccccc1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is DEMRVHGRBAJSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-15-6-8-16(9-7-15)26-12-17-22-19(24-23-17)27-13-18(25)21-11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.49, 9 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]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 29316962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).