N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H15Cl2F3N6OS — CID 4500007

IUPACN-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N6OS/c1-3-28-15(10-7-23-27(2)14(10)17(20,21)22)25-26-16(28)30-8-13(29)24-12-5-4-9(18)6-11(12)19/h4-7H,3,8H2,1-2H3,(H,24,29)
InChIKeyQSGKQWZMBNMMDL-UHFFFAOYSA-N
MW479.32 g/mol
LogP4.75
Rot. Bonds6

About N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4500007) has the molecular formula C17H15Cl2F3N6OS and a molecular weight of 479.32 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4500007
Molecular FormulaC17H15Cl2F3N6OS
Molecular Weight479.32 g/mol
Exact Mass478.04
IUPAC NameN-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N6OS/c1-3-28-15(10-7-23-27(2)14(10)17(20,21)22)25-26-16(28)30-8-13(29)24-12-5-4-9(18)6-11(12)19/h4-7H,3,8H2,1-2H3,(H,24,29)
InChIKeyQSGKQWZMBNMMDL-UHFFFAOYSA-N
XLogP4.75
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058447
N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728961
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 16505741
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729123
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301289
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770678
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164385
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7845600
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880453

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4500007) is N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cnn(C)c1C(F)(F)F.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QSGKQWZMBNMMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N6OS/c1-3-28-15(10-7-23-27(2)14(10)17(20,21)22)25-26-16(28)30-8-13(29)24-12-5-4-9(18)6-11(12)19/h4-7H,3,8H2,1-2H3,(H,24,29).
What are the key properties of N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.32 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4500007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).