N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H20ClN5O3S — CID 21371075

IUPACN-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H20ClN5O3S/c1-2-31-23(29-30-26(31)36-15-22(33)28-18-11-9-17(27)10-12-18)16-7-13-19(14-8-16)32-24(34)20-5-3-4-6-21(20)25(32)35/h3-14H,2,15H2,1H3,(H,28,33)
InChIKeyUKMZXLUKMTXKDC-UHFFFAOYSA-N
MW518.00 g/mol
LogP5.15
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21371075) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21371075
Molecular FormulaC26H20ClN5O3S
Molecular Weight518.00 g/mol
Exact Mass517.10
IUPAC NameN-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H20ClN5O3S/c1-2-31-23(29-30-26(31)36-15-22(33)28-18-11-9-17(27)10-12-18)16-7-13-19(14-8-16)32-24(34)20-5-3-4-6-21(20)25(32)35/h3-14H,2,15H2,1H3,(H,28,33)
InChIKeyUKMZXLUKMTXKDC-UHFFFAOYSA-N
XLogP5.15
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371072
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 21371083
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
N-cyclohexyl-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371043
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 6495917
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione
CID 21371040
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1289343
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
N-(4-chlorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731304

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21371075) is N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UKMZXLUKMTXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c1-2-31-23(29-30-26(31)36-15-22(33)28-18-11-9-17(27)10-12-18)16-7-13-19(14-8-16)32-24(34)20-5-3-4-6-21(20)25(32)35/h3-14H,2,15H2,1H3,(H,28,33).
What are the key properties of N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 518.00 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21371075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).