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

C18H19ClN4OS2 — CID 19718506

IUPACN-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cs1
InChIInChI=1S/C18H19ClN4OS2/c1-4-14-7-12(9-25-14)17-21-22-18(23(17)3)26-10-16(24)20-15-8-13(19)6-5-11(15)2/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKeyKYLQZIHWQJJQBL-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.80
Rot. Bonds6

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

N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19718506) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19718506
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cs1
InChIInChI=1S/C18H19ClN4OS2/c1-4-14-7-12(9-25-14)17-21-22-18(23(17)3)26-10-16(24)20-15-8-13(19)6-5-11(15)2/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKeyKYLQZIHWQJJQBL-UHFFFAOYSA-N
XLogP4.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718650
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717638
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-(2,5-dichlorophenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718915
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 6500825
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19732559
N-(2-fluorophenyl)-2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378266
N-(3-cyanothiophen-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718534
2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19718527
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19729127
N-(5-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720653
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19718506) is N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cs1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KYLQZIHWQJJQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-4-14-7-12(9-25-14)17-21-22-18(23(17)3)26-10-16(24)20-15-8-13(19)6-5-11(15)2/h5-9H,4,10H2,1-3H3,(H,20,24).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 406.96 g/mol, XLogP of 4.80, 6 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-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).