2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C21H29ClN4O2S — CID 126176531

IUPAC2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)Oc1ccccc1Cl
InChIInChI=1S/C21H29ClN4O2S/c1-4-26-20(15(3)28-18-12-8-6-10-16(18)22)24-25-21(26)29-13-19(27)23-17-11-7-5-9-14(17)2/h6,8,10,12,14-15,17H,4-5,7,9,11,13H2,1-3H3,(H,23,27)/t14-,15+,17-/m1/s1
InChIKeyUIHMQSJHGQMAOE-HLLBOEOZSA-N
MW437.01 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 126176531) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID126176531
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)Oc1ccccc1Cl
InChIInChI=1S/C21H29ClN4O2S/c1-4-26-20(15(3)28-18-12-8-6-10-16(18)22)24-25-21(26)29-13-19(27)23-17-11-7-5-9-14(17)2/h6,8,10,12,14-15,17H,4-5,7,9,11,13H2,1-3H3,(H,23,27)/t14-,15+,17-/m1/s1
InChIKeyUIHMQSJHGQMAOE-HLLBOEOZSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126350334
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19635295
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19638720
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43867602
N-cycloheptyl-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638375
N-cycloheptyl-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635967
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43867544
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 43884647
N-(3-chloro-4-methylphenyl)-2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126173572
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177278
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19638709
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 126176531) is 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)Oc1ccccc1Cl.
What is the InChIKey of 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is UIHMQSJHGQMAOE-HLLBOEOZSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-4-26-20(15(3)28-18-12-8-6-10-16(18)22)24-25-21(26)29-13-19(27)23-17-11-7-5-9-14(17)2/h6,8,10,12,14-15,17H,4-5,7,9,11,13H2,1-3H3,(H,23,27)/t14-,15+,17-/m1/s1.
What are the key properties of 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 437.01 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 126176531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).