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

C19H21F3N6O2S — CID 4501085

IUPACN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3cc(C(F)(F)F)nn3C)n2CC)cc1
InChIInChI=1S/C19H21F3N6O2S/c1-4-28-17(14-10-15(19(20,21)22)26-27(14)3)24-25-18(28)31-11-16(29)23-12-6-8-13(9-7-12)30-5-2/h6-10H,4-5,11H2,1-3H3,(H,23,29)
InChIKeyFAEZAVACHXMYGB-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.85
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4501085) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4501085
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3cc(C(F)(F)F)nn3C)n2CC)cc1
InChIInChI=1S/C19H21F3N6O2S/c1-4-28-17(14-10-15(19(20,21)22)26-27(14)3)24-25-18(28)31-11-16(29)23-12-6-8-13(9-7-12)30-5-2/h6-10H,4-5,11H2,1-3H3,(H,23,29)
InChIKeyFAEZAVACHXMYGB-UHFFFAOYSA-N
XLogP3.85
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4501079
2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19732308
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720174
N-(4-ethoxyphenyl)-2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126101069
2-[[4-ethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 39855316
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
N-(4-ethoxyphenyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566145
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006415
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3217144

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4501085) is N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C(F)(F)F)nn3C)n2CC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FAEZAVACHXMYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2S/c1-4-28-17(14-10-15(19(20,21)22)26-27(14)3)24-25-18(28)31-11-16(29)23-12-6-8-13(9-7-12)30-5-2/h6-10H,4-5,11H2,1-3H3,(H,23,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4501085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).