4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine

C11H9F3N8 — CID 171789297

IUPAC4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCn1ncnc1-c1c(C(F)(F)F)nn(-c2ncccn2)c1N
InChIInChI=1S/C11H9F3N8/c1-21-9(18-5-19-21)6-7(11(12,13)14)20-22(8(6)15)10-16-3-2-4-17-10/h2-5H,15H2,1H3
InChIKeyMGSYVAPGCKNCOX-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.06
Rot. Bonds2

About 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine

4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 171789297) has the molecular formula C11H9F3N8 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID171789297
Molecular FormulaC11H9F3N8
Molecular Weight310.24 g/mol
Exact Mass310.09
IUPAC Name4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCn1ncnc1-c1c(C(F)(F)F)nn(-c2ncccn2)c1N
InChIInChI=1S/C11H9F3N8/c1-21-9(18-5-19-21)6-7(11(12,13)14)20-22(8(6)15)10-16-3-2-4-17-10/h2-5H,15H2,1H3
InChIKeyMGSYVAPGCKNCOX-UHFFFAOYSA-N
XLogP1.06
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine (CID 171789297) is 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine is Cn1ncnc1-c1c(C(F)(F)F)nn(-c2ncccn2)c1N.
What is the InChIKey of 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is MGSYVAPGCKNCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N8/c1-21-9(18-5-19-21)6-7(11(12,13)14)20-22(8(6)15)10-16-3-2-4-17-10/h2-5H,15H2,1H3.
What are the key properties of 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 310.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,2,4-triazol-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 171789297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).