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

C18H18ClN5OS — CID 1173930

IUPACN-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(N)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5OS/c1-2-24-17(12-3-5-13(19)6-4-12)22-23-18(24)26-11-16(25)21-15-9-7-14(20)8-10-15/h3-10H,2,11,20H2,1H3,(H,21,25)
InChIKeySKEAGUTTZYYYCZ-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.93
Rot. Bonds6

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

N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1173930) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1173930
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC NameN-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(N)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5OS/c1-2-24-17(12-3-5-13(19)6-4-12)22-23-18(24)26-11-16(25)21-15-9-7-14(20)8-10-15/h3-10H,2,11,20H2,1H3,(H,21,25)
InChIKeySKEAGUTTZYYYCZ-UHFFFAOYSA-N
XLogP3.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371075
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
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-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371162
N-(4-chlorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731304
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3623577
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 16505747
N-(4-acetamidophenyl)-2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1290570
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1173930) is N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(N)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SKEAGUTTZYYYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-2-24-17(12-3-5-13(19)6-4-12)22-23-18(24)26-11-16(25)21-15-9-7-14(20)8-10-15/h3-10H,2,11,20H2,1H3,(H,21,25).
What are the key properties of N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 387.90 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1173930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).