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

C21H30N4O3S — CID 126345515

IUPAC2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H30N4O3S/c1-4-25-19(13-28-17-11-9-16(27-3)10-12-17)23-24-21(25)29-14-20(26)22-18-8-6-5-7-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,22,26)/t15-,18-/m0/s1
InChIKeyHYCWEULSPOEVLG-YJBOKZPZSA-N
MW418.56 g/mol
LogP3.67
Rot. Bonds9

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

2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 126345515) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID126345515
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H30N4O3S/c1-4-25-19(13-28-17-11-9-16(27-3)10-12-17)23-24-21(25)29-14-20(26)22-18-8-6-5-7-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,22,26)/t15-,18-/m0/s1
InChIKeyHYCWEULSPOEVLG-YJBOKZPZSA-N
XLogP3.67
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126332825
2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3960173
2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7515252
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633334
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126165024
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7989823
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40989390
N-cyclohexyl-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381671
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4539290
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 40990220

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 126345515) is 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is HYCWEULSPOEVLG-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-25-19(13-28-17-11-9-16(27-3)10-12-17)23-24-21(25)29-14-20(26)22-18-8-6-5-7-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,22,26)/t15-,18-/m0/s1.
What are the key properties of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 126345515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).