N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20ClF3N4OS2 — CID 19720173

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1csc(C(C)C)c1
InChIInChI=1S/C20H20ClF3N4OS2/c1-4-28-18(12-7-16(11(2)3)30-9-12)26-27-19(28)31-10-17(29)25-15-8-13(20(22,23)24)5-6-14(15)21/h5-9,11H,4,10H2,1-3H3,(H,25,29)
InChIKeyZZXHDKVEGLLGEN-UHFFFAOYSA-N
MW488.99 g/mol
LogP6.55
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19720173) has the molecular formula C20H20ClF3N4OS2 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19720173
Molecular FormulaC20H20ClF3N4OS2
Molecular Weight488.99 g/mol
Exact Mass488.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1csc(C(C)C)c1
InChIInChI=1S/C20H20ClF3N4OS2/c1-4-28-18(12-7-16(11(2)3)30-9-12)26-27-19(28)31-10-17(29)25-15-8-13(20(22,23)24)5-6-14(15)21/h5-9,11H,4,10H2,1-3H3,(H,25,29)
InChIKeyZZXHDKVEGLLGEN-UHFFFAOYSA-N
XLogP6.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720161
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19729421
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719710
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642919
N-(2,5-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720301
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301705
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19724784
N-(3,4-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720459
N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720455
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722765
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720174

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19720173) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1csc(C(C)C)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZZXHDKVEGLLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4OS2/c1-4-28-18(12-7-16(11(2)3)30-9-12)26-27-19(28)31-10-17(29)25-15-8-13(20(22,23)24)5-6-14(15)21/h5-9,11H,4,10H2,1-3H3,(H,25,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.99 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19720173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).