N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C19H17F3N6OS — CID 2469179

IUPACN-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C19H17F3N6OS/c1-12-9-13(2)28-17(24-12)25-18(26-28)30-11-16(29)27(8-4-7-23)15-6-3-5-14(10-15)19(20,21)22/h3,5-6,9-10H,4,8,11H2,1-2H3
InChIKeyNNLLONLTYYMCSQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.80
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2469179) has the molecular formula C19H17F3N6OS and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2469179
Molecular FormulaC19H17F3N6OS
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC NameN-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C19H17F3N6OS/c1-12-9-13(2)28-17(24-12)25-18(26-28)30-11-16(29)27(8-4-7-23)15-6-3-5-14(10-15)19(20,21)22/h3,5-6,9-10H,4,8,11H2,1-2H3
InChIKeyNNLLONLTYYMCSQ-UHFFFAOYSA-N
XLogP3.80
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4851465
N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide
CID 78796870
N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55520984
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55424586
N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6904886
N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2485620
N-(2,3-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587169
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide
CID 24600197
N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821294

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2469179) is N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)nc2n1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NNLLONLTYYMCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6OS/c1-12-9-13(2)28-17(24-12)25-18(26-28)30-11-16(29)27(8-4-7-23)15-6-3-5-14(10-15)19(20,21)22/h3,5-6,9-10H,4,8,11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2469179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).