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

C17H21ClN4O2S — CID 1154882

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C17H21ClN4O2S/c1-22-15(10-24-14-8-6-12(18)7-9-14)20-21-17(22)25-11-16(23)19-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,19,23)
InChIKeyRTUVXIFJEJNPNY-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.20
Rot. Bonds7

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

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 1154882) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID1154882
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C17H21ClN4O2S/c1-22-15(10-24-14-8-6-12(18)7-9-14)20-21-17(22)25-11-16(23)19-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,19,23)
InChIKeyRTUVXIFJEJNPNY-UHFFFAOYSA-N
XLogP3.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 1154882) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is RTUVXIFJEJNPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-22-15(10-24-14-8-6-12(18)7-9-14)20-21-17(22)25-11-16(23)19-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,19,23).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 380.90 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 1154882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).