2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

C25H30N4O2S — CID 2922600

IUPAC2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-19(20-11-5-2-6-12-20)26-24(30)18-32-25-28-27-23(17-31-22-15-9-4-10-16-22)29(25)21-13-7-3-8-14-21/h2,4-6,9-12,15-16,19,21H,3,7-8,13-14,17-18H2,1H3,(H,26,30)
InChIKeyUBXFCESVWVPEGJ-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.33
Rot. Bonds9

About 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 2922600) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID2922600
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-19(20-11-5-2-6-12-20)26-24(30)18-32-25-28-27-23(17-31-22-15-9-4-10-16-22)29(25)21-13-7-3-8-14-21/h2,4-6,9-12,15-16,19,21H,3,7-8,13-14,17-18H2,1H3,(H,26,30)
InChIKeyUBXFCESVWVPEGJ-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 2922600) is 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1)c1ccccc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is UBXFCESVWVPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-19(20-11-5-2-6-12-20)26-24(30)18-32-25-28-27-23(17-31-22-15-9-4-10-16-22)29(25)21-13-7-3-8-14-21/h2,4-6,9-12,15-16,19,21H,3,7-8,13-14,17-18H2,1H3,(H,26,30).
What are the key properties of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 450.61 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2922600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).