2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide

C22H26ClN5O2S — CID 112784841

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C22H26ClN5O2S/c1-3-13-28-19(14-30-18-9-7-17(23)8-10-18)25-26-21(28)31-15-20(29)27(2)22(16-24)11-5-4-6-12-22/h3,7-10H,1,4-6,11-15H2,2H3
InChIKeyQEHRTJAPQSNTHI-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.47
Rot. Bonds9

About 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 112784841) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID112784841
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C22H26ClN5O2S/c1-3-13-28-19(14-30-18-9-7-17(23)8-10-18)25-26-21(28)31-15-20(29)27(2)22(16-24)11-5-4-6-12-22/h3,7-10H,1,4-6,11-15H2,2H3
InChIKeyQEHRTJAPQSNTHI-UHFFFAOYSA-N
XLogP4.47
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 31100020
N-(2-cyanoethyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7875261
N-tert-butyl-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78764509
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 78764518
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
3-[(4-chlorophenoxy)methyl]-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 71907303
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
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
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 78764562
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 78833006
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 112784841) is 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is QEHRTJAPQSNTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-3-13-28-19(14-30-18-9-7-17(23)8-10-18)25-26-21(28)31-15-20(29)27(2)22(16-24)11-5-4-6-12-22/h3,7-10H,1,4-6,11-15H2,2H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 460.00 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 112784841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).