N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H34N4O2S — CID 4539290

IUPACN-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)NC1CCCCC1C
InChIInChI=1S/C25H34N4O2S/c1-3-14-29-23(16-31-21-13-12-19-9-5-6-10-20(19)15-21)27-28-25(29)32-17-24(30)26-22-11-7-4-8-18(22)2/h3,12-13,15,18,22H,1,4-11,14,16-17H2,2H3,(H,26,30)
InChIKeyZYJJJBKSDGXBGK-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.71
Rot. Bonds9

About N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4539290) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4539290
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC NameN-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)NC1CCCCC1C
InChIInChI=1S/C25H34N4O2S/c1-3-14-29-23(16-31-21-13-12-19-9-5-6-10-20(19)15-21)27-28-25(29)32-17-24(30)26-22-11-7-4-8-18(22)2/h3,12-13,15,18,22H,1,4-11,14,16-17H2,2H3,(H,26,30)
InChIKeyZYJJJBKSDGXBGK-UHFFFAOYSA-N
XLogP4.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7515252
N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5126357
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98295033
N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1299868
N-cyclopentyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521364
N-[(1R,2R)-2-methylcyclohexyl]-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7371197
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 126345515
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 21166817
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126332825
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40855461
2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945400

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)NC1CCCCC1C.
What is the InChIKey of N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZYJJJBKSDGXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-3-14-29-23(16-31-21-13-12-19-9-5-6-10-20(19)15-21)27-28-25(29)32-17-24(30)26-22-11-7-4-8-18(22)2/h3,12-13,15,18,22H,1,4-11,14,16-17H2,2H3,(H,26,30).
What are the key properties of N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.64 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4539290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).