2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C16H13Cl3N6OS — CID 112770677

IUPAC2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cnccn1
InChIInChI=1S/C16H13Cl3N6OS/c1-2-25-15(12-7-20-3-4-21-12)23-24-16(25)27-8-13(26)22-14-10(18)5-9(17)6-11(14)19/h3-7H,2,8H2,1H3,(H,22,26)
InChIKeyAZKQZNDEXDCHGH-UHFFFAOYSA-N
MW443.75 g/mol
LogP4.45
Rot. Bonds6

About 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 112770677) has the molecular formula C16H13Cl3N6OS and a molecular weight of 443.75 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID112770677
Molecular FormulaC16H13Cl3N6OS
Molecular Weight443.75 g/mol
Exact Mass441.99
IUPAC Name2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cnccn1
InChIInChI=1S/C16H13Cl3N6OS/c1-2-25-15(12-7-20-3-4-21-12)23-24-16(25)27-8-13(26)22-14-10(18)5-9(17)6-11(14)19/h3-7H,2,8H2,1H3,(H,22,26)
InChIKeyAZKQZNDEXDCHGH-UHFFFAOYSA-N
XLogP4.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.75
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770682
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770678
N-(2,6-dichlorophenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3611058
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2214559
N-(3,5-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729218
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2197381
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126365248
N-methyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1435268
N-(4-amino-2,6-dichlorophenyl)-2-pyrazin-2-ylsulfanylacetamide
CID 63380982
N-(2,6-dichlorophenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717795
2-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
CID 99707921

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 112770677) is 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cnccn1.
What is the InChIKey of 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is AZKQZNDEXDCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N6OS/c1-2-25-15(12-7-20-3-4-21-12)23-24-16(25)27-8-13(26)22-14-10(18)5-9(17)6-11(14)19/h3-7H,2,8H2,1H3,(H,22,26).
What are the key properties of 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 443.75 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 112770677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).