N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H21ClN4OS2 — CID 19718650

IUPACN-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CC)cs1
InChIInChI=1S/C19H21ClN4OS2/c1-4-15-8-13(10-26-15)18-22-23-19(24(18)5-2)27-11-17(25)21-16-9-14(20)7-6-12(16)3/h6-10H,4-5,11H2,1-3H3,(H,21,25)
InChIKeyNRFYQHLAQXTAAS-UHFFFAOYSA-N
MW420.99 g/mol
LogP5.28
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19718650) has the molecular formula C19H21ClN4OS2 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19718650
Molecular FormulaC19H21ClN4OS2
Molecular Weight420.99 g/mol
Exact Mass420.08
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CC)cs1
InChIInChI=1S/C19H21ClN4OS2/c1-4-15-8-13(10-26-15)18-22-23-19(24(18)5-2)27-11-17(25)21-16-9-14(20)7-6-12(16)3/h6-10H,4-5,11H2,1-3H3,(H,21,25)
InChIKeyNRFYQHLAQXTAAS-UHFFFAOYSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718803
N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718506
N-(2,5-dichlorophenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718915
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19718625
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19718629
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19718656
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717638
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21371413
N-(5-chloro-2-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7298896
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719380

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19718650) is N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CC)cs1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NRFYQHLAQXTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS2/c1-4-15-8-13(10-26-15)18-22-23-19(24(18)5-2)27-11-17(25)21-16-9-14(20)7-6-12(16)3/h6-10H,4-5,11H2,1-3H3,(H,21,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.99 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19718650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).