N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H18ClF3N4O2S — CID 2206525

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H18ClF3N4O2S/c1-2-10-29-18(12-31-15-6-4-3-5-7-15)27-28-20(29)32-13-19(30)26-17-11-14(21(23,24)25)8-9-16(17)22/h2-9,11H,1,10,12-13H2,(H,26,30)
InChIKeyMKALHEOKIOVBIA-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.45
Rot. Bonds9

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2206525) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2206525
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H18ClF3N4O2S/c1-2-10-29-18(12-31-15-6-4-3-5-7-15)27-28-20(29)32-13-19(30)26-17-11-14(21(23,24)25)8-9-16(17)22/h2-9,11H,1,10,12-13H2,(H,26,30)
InChIKeyMKALHEOKIOVBIA-UHFFFAOYSA-N
XLogP5.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 665136
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2214031
2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
CID 3167444
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
N-(4-chlorophenyl)-2-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 648043
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261
2-[5-(2-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 656028
N-(2-chlorophenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157472
2-[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1252753
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1783486
N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2299954

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2206525) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MKALHEOKIOVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-2-10-29-18(12-31-15-6-4-3-5-7-15)27-28-20(29)32-13-19(30)26-17-11-14(21(23,24)25)8-9-16(17)22/h2-9,11H,1,10,12-13H2,(H,26,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.92 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2206525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).