5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H12F3N5O2S — CID 53392800

IUPAC5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIInChI=1S/C14H12F3N5O2S/c1-8-7-11(19-10-5-3-9(4-6-10)14(15,16)17)22-12(18-8)20-13(21-22)25(2,23)24/h3-7,19H,1-2H3
InChIKeyKRHJAILYCSVFKU-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.60
Rot. Bonds3

About 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 53392800) has the molecular formula C14H12F3N5O2S and a molecular weight of 371.34 g/mol. Its IUPAC name is 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID53392800
Molecular FormulaC14H12F3N5O2S
Molecular Weight371.34 g/mol
Exact Mass371.07
IUPAC Name5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIInChI=1S/C14H12F3N5O2S/c1-8-7-11(19-10-5-3-9(4-6-10)14(15,16)17)22-12(18-8)20-13(21-22)25(2,23)24/h3-7,19H,1-2H3
InChIKeyKRHJAILYCSVFKU-UHFFFAOYSA-N
XLogP2.60
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 53392800) is 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1.
What is the InChIKey of 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KRHJAILYCSVFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2S/c1-8-7-11(19-10-5-3-9(4-6-10)14(15,16)17)22-12(18-8)20-13(21-22)25(2,23)24/h3-7,19H,1-2H3.
What are the key properties of 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 371.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 53392800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).