2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide

C20H27FN4O2S — CID 43867544

IUPAC2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC(Oc1ccccc1F)c1nnc(SCC(=O)NC2CCCCC2C)n1C
InChIInChI=1S/C20H27FN4O2S/c1-13-8-4-6-10-16(13)22-18(26)12-28-20-24-23-19(25(20)3)14(2)27-17-11-7-5-9-15(17)21/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,22,26)
InChIKeyJKROPYUSEJCDHZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.88
Rot. Bonds7

About 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 43867544) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID43867544
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC(Oc1ccccc1F)c1nnc(SCC(=O)NC2CCCCC2C)n1C
InChIInChI=1S/C20H27FN4O2S/c1-13-8-4-6-10-16(13)22-18(26)12-28-20-24-23-19(25(20)3)14(2)27-17-11-7-5-9-15(17)21/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,22,26)
InChIKeyJKROPYUSEJCDHZ-UHFFFAOYSA-N
XLogP3.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43867602
N-cyclohexyl-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305829
2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126176531
N-cyclopentyl-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867906
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 17307122
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 43867527
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126350334
N-cycloheptyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640473
N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7369990
N-cyclohexyl-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6498190
4-chloro-N-[(1S)-1-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352801
N-cyclopentyl-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639827

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 43867544) is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide is CC(Oc1ccccc1F)c1nnc(SCC(=O)NC2CCCCC2C)n1C.
What is the InChIKey of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is JKROPYUSEJCDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-13-8-4-6-10-16(13)22-18(26)12-28-20-24-23-19(25(20)3)14(2)27-17-11-7-5-9-15(17)21/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,22,26).
What are the key properties of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 406.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 43867544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).