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

C17H17F3N6OS — CID 78840255

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccccc1-c1nnc(Sc2nc(N(C)C)cc(C(F)(F)F)n2)n1C
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)10-7-5-6-8-11(10)27-4/h5-9H,1-4H3
InChIKeyFDSZXNGVPVEYPN-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.52
Rot. Bonds5

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

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 78840255) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID78840255
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccccc1-c1nnc(Sc2nc(N(C)C)cc(C(F)(F)F)n2)n1C
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)10-7-5-6-8-11(10)27-4/h5-9H,1-4H3
InChIKeyFDSZXNGVPVEYPN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 78840255) is 2-[[5-(2-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-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is COc1ccccc1-c1nnc(Sc2nc(N(C)C)cc(C(F)(F)F)n2)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is FDSZXNGVPVEYPN-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)10-7-5-6-8-11(10)27-4/h5-9H,1-4H3.
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-[[5-(2-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-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 78840255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).