N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20FN5O3S — CID 16504285

IUPACN-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)NCCC#N)n2-c2ccccc2F)cc1
InChIInChI=1S/C21H20FN5O3S/c1-29-15-7-9-16(10-8-15)30-13-19-25-26-21(31-14-20(28)24-12-4-11-23)27(19)18-6-3-2-5-17(18)22/h2-3,5-10H,4,12-14H2,1H3,(H,24,28)
InChIKeyAEEMHIMYQFEOQX-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.12
Rot. Bonds10

About N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16504285) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16504285
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC NameN-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)NCCC#N)n2-c2ccccc2F)cc1
InChIInChI=1S/C21H20FN5O3S/c1-29-15-7-9-16(10-8-15)30-13-19-25-26-21(31-14-20(28)24-12-4-11-23)27(19)18-6-3-2-5-17(18)22/h2-3,5-10H,4,12-14H2,1H3,(H,24,28)
InChIKeyAEEMHIMYQFEOQX-UHFFFAOYSA-N
XLogP3.12
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16504302
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40812034
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504326
N-cyclopropyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609567
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4799397
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 7149688
(2S)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2609563
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42985110
(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41152680
1-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 16504311
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16504285) is N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OCc2nnc(SCC(=O)NCCC#N)n2-c2ccccc2F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AEEMHIMYQFEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-29-15-7-9-16(10-8-15)30-13-19-25-26-21(31-14-20(28)24-12-4-11-23)27(19)18-6-3-2-5-17(18)22/h2-3,5-10H,4,12-14H2,1H3,(H,24,28).
What are the key properties of N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.49 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16504285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).