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

C17H22N4O2S — CID 644917

IUPAC2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C17H22N4O2S/c18-15(22)12-24-17-20-19-16(11-23-14-9-5-2-6-10-14)21(17)13-7-3-1-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H2,18,22)
InChIKeyYODNUSOYXCCVON-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.94
Rot. Bonds7

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

2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 644917) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID644917
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C17H22N4O2S/c18-15(22)12-24-17-20-19-16(11-23-14-9-5-2-6-10-14)21(17)13-7-3-1-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H2,18,22)
InChIKeyYODNUSOYXCCVON-UHFFFAOYSA-N
XLogP2.94
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.94
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]acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 644917) is 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YODNUSOYXCCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c18-15(22)12-24-17-20-19-16(11-23-14-9-5-2-6-10-14)21(17)13-7-3-1-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H2,18,22).
What are the key properties of 2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.94, 7 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]acetamide is sourced from PubChem (CID 644917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).