2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C18H24N4O2S — CID 11918370

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n[nH]2)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-5-3-4-6-15(12)19-16(23)11-25-18-20-17(21-22-18)13-7-9-14(24-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-,15-/m0/s1
InChIKeyVJDYFKSVZCDSON-WFASDCNBSA-N
MW360.48 g/mol
LogP3.27
Rot. Bonds6

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 11918370) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID11918370
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n[nH]2)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-5-3-4-6-15(12)19-16(23)11-25-18-20-17(21-22-18)13-7-9-14(24-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-,15-/m0/s1
InChIKeyVJDYFKSVZCDSON-WFASDCNBSA-N
XLogP3.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7896714
N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456763
N-(1-ethylpiperidin-4-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34871973
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 137144629
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1117424
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2524799
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2082365
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 11918370) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is VJDYFKSVZCDSON-WFASDCNBSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-5-3-4-6-15(12)19-16(23)11-25-18-20-17(21-22-18)13-7-9-14(24-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-,15-/m0/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 360.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 11918370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).