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

C26H30ClF3N4O2S — CID 43867299

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C26H30ClF3N4O2S/c1-15(2)13-34-24(17(5)36-20-9-6-18(7-10-20)16(3)4)32-33-25(34)37-14-23(35)31-22-12-19(26(28,29)30)8-11-21(22)27/h6-12,15-17H,13-14H2,1-5H3,(H,31,35)
InChIKeyUXHLODAPEZPWAN-UHFFFAOYSA-N
MW555.07 g/mol
LogP7.60
Rot. Bonds10

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867299) has the molecular formula C26H30ClF3N4O2S and a molecular weight of 555.07 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43867299
Molecular FormulaC26H30ClF3N4O2S
Molecular Weight555.07 g/mol
Exact Mass554.17
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C26H30ClF3N4O2S/c1-15(2)13-34-24(17(5)36-20-9-6-18(7-10-20)16(3)4)32-33-25(34)37-14-23(35)31-22-12-19(26(28,29)30)8-11-21(22)27/h6-12,15-17H,13-14H2,1-5H3,(H,31,35)
InChIKeyUXHLODAPEZPWAN-UHFFFAOYSA-N
XLogP7.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dichlorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867298
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869645
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306148
2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 43867269
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869099
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639906
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 2941473
N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867224
N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867338
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126158102
N-(2,5-dichlorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867931
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867323

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867299) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UXHLODAPEZPWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O2S/c1-15(2)13-34-24(17(5)36-20-9-6-18(7-10-20)16(3)4)32-33-25(34)37-14-23(35)31-22-12-19(26(28,29)30)8-11-21(22)27/h6-12,15-17H,13-14H2,1-5H3,(H,31,35).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 555.07 g/mol, XLogP of 7.60, 10 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-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).