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

C17H17F3N6OS — CID 78840256

IUPAC2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2nnc(Sc3nc(N(C)C)cc(C(F)(F)F)n3)n2C)cc1
InChIInChI=1S/C17H17F3N6OS/c1-25(2)13-9-12(17(18,19)20)21-15(22-13)28-16-24-23-14(26(16)3)10-5-7-11(27-4)8-6-10/h5-9H,1-4H3
InChIKeyDDTBCQQBHAKFAA-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.52
Rot. Bonds5

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

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 78840256) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID78840256
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2nnc(Sc3nc(N(C)C)cc(C(F)(F)F)n3)n2C)cc1
InChIInChI=1S/C17H17F3N6OS/c1-25(2)13-9-12(17(18,19)20)21-15(22-13)28-16-24-23-14(26(16)3)10-5-7-11(27-4)8-6-10/h5-9H,1-4H3
InChIKeyDDTBCQQBHAKFAA-UHFFFAOYSA-N
XLogP3.52
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 78840255
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432951
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432792
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methoxy-2-methylquinoline
CID 8002846
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46669540
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7870098
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
CID 7435586
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2041836

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 78840256) is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is COc1ccc(-c2nnc(Sc3nc(N(C)C)cc(C(F)(F)F)n3)n2C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is DDTBCQQBHAKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS/c1-25(2)13-9-12(17(18,19)20)21-15(22-13)28-16-24-23-14(26(16)3)10-5-7-11(27-4)8-6-10/h5-9H,1-4H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 410.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 78840256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).