2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C20H25BrN4O2S — CID 21166817

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESC=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C20H25BrN4O2S/c1-2-12-25-18(13-27-17-10-8-15(21)9-11-17)23-24-20(25)28-14-19(26)22-16-6-4-3-5-7-16/h2,8-11,16H,1,3-7,12-14H2,(H,22,26)
InChIKeyQCXRCMURAXIYQP-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.35
Rot. Bonds9

About 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 21166817) has the molecular formula C20H25BrN4O2S and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID21166817
Molecular FormulaC20H25BrN4O2S
Molecular Weight465.42 g/mol
Exact Mass464.09
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESC=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C20H25BrN4O2S/c1-2-12-25-18(13-27-17-10-8-15(21)9-11-17)23-24-20(25)28-14-19(26)22-16-6-4-3-5-7-16/h2,8-11,16H,1,3-7,12-14H2,(H,22,26)
InChIKeyQCXRCMURAXIYQP-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521364
N-cyclohexyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378445
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-cyclopentyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633257
ethyl 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17262856
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
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 21166767
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17254927
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 86924656

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 21166817) is 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is QCXRCMURAXIYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2S/c1-2-12-25-18(13-27-17-10-8-15(21)9-11-17)23-24-20(25)28-14-19(26)22-16-6-4-3-5-7-16/h2,8-11,16H,1,3-7,12-14H2,(H,22,26).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 465.42 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 21166817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).