2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

C15H15F3N6S2 — CID 78840261

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCn1c(Sc2nc(N(C)C)cc(C(F)(F)F)n2)nnc1-c1cccs1
InChIInChI=1S/C15H15F3N6S2/c1-4-24-12(9-6-5-7-25-9)21-22-14(24)26-13-19-10(15(16,17)18)8-11(20-13)23(2)3/h5-8H,4H2,1-3H3
InChIKeyOGZJAQVLQQGKCW-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.05
Rot. Bonds5

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 78840261) has the molecular formula C15H15F3N6S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID78840261
Molecular FormulaC15H15F3N6S2
Molecular Weight400.46 g/mol
Exact Mass400.08
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCn1c(Sc2nc(N(C)C)cc(C(F)(F)F)n2)nnc1-c1cccs1
InChIInChI=1S/C15H15F3N6S2/c1-4-24-12(9-6-5-7-25-9)21-22-14(24)26-13-19-10(15(16,17)18)8-11(20-13)23(2)3/h5-8H,4H2,1-3H3
InChIKeyOGZJAQVLQQGKCW-UHFFFAOYSA-N
XLogP4.05
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

5-Methyl-2-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2819639
5,7-Dimethyl-3-[(2-thienylmethyl)thio][1,2,4]triazolo[4,3-a]pyrimidine
CID 718021
3-(Difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 829880
2-Methyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2387196
Thiophen-2-ylmethyl-(5-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-amine
CID 3227215
3-Methylsulfanyl-6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531835
3-(Ethylthio)-6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531836
N-cyclopropyl-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 32801070
2-(3-Thiophen-2-ylpyrazol-1-yl)-4-(trifluoromethyl)pyrimidine
CID 2796020
2-Methylsulfanyl-7-thiophen-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 2819378
2-(1-Pyrrolidinyl)-4-(2-thienyl)-6-(trifluoromethyl)pyrimidine
CID 2991166
1-[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]-1H-1,2,4-triazole
CID 4445097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 78840261) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is CCn1c(Sc2nc(N(C)C)cc(C(F)(F)F)n2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is OGZJAQVLQQGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6S2/c1-4-24-12(9-6-5-7-25-9)21-22-14(24)26-13-19-10(15(16,17)18)8-11(20-13)23(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 400.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 78840261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).