N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine

C12H15F3N6S — CID 72897336

IUPACN-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(CCSC)nn2CC(F)(F)F)cn1
InChIInChI=1S/C12H15F3N6S/c1-16-11-17-5-8(6-18-11)10-19-9(3-4-22-2)20-21(10)7-12(13,14)15/h5-6H,3-4,7H2,1-2H3,(H,16,17,18)
InChIKeyCVKCVPYGFVRZHX-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.24
Rot. Bonds6

About N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine

N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 72897336) has the molecular formula C12H15F3N6S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID72897336
Molecular FormulaC12H15F3N6S
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC NameN-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(CCSC)nn2CC(F)(F)F)cn1
InChIInChI=1S/C12H15F3N6S/c1-16-11-17-5-8(6-18-11)10-19-9(3-4-22-2)20-21(10)7-12(13,14)15/h5-6H,3-4,7H2,1-2H3,(H,16,17,18)
InChIKeyCVKCVPYGFVRZHX-UHFFFAOYSA-N
XLogP2.24
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 72897336) is N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine is CNc1ncc(-c2nc(CCSC)nn2CC(F)(F)F)cn1.
What is the InChIKey of N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is CVKCVPYGFVRZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6S/c1-16-11-17-5-8(6-18-11)10-19-9(3-4-22-2)20-21(10)7-12(13,14)15/h5-6H,3-4,7H2,1-2H3,(H,16,17,18).
What are the key properties of N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 332.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[5-(2-methylsulfanylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 72897336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).