5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C9H6F3N7 — CID 71596496

IUPAC5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(-n2cncn2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C9H6F3N7/c1-5-2-6(18-4-13-3-14-18)19-8(15-5)16-7(17-19)9(10,11)12/h2-4H,1H3
InChIKeyRQKDAHVKPBPJMJ-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.03
Rot. Bonds1

About 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 71596496) has the molecular formula C9H6F3N7 and a molecular weight of 269.19 g/mol. Its IUPAC name is 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID71596496
Molecular FormulaC9H6F3N7
Molecular Weight269.19 g/mol
Exact Mass269.06
IUPAC Name5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(-n2cncn2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C9H6F3N7/c1-5-2-6(18-4-13-3-14-18)19-8(15-5)16-7(17-19)9(10,11)12/h2-4H,1H3
InChIKeyRQKDAHVKPBPJMJ-UHFFFAOYSA-N
XLogP1.03
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 71596496) is 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(-n2cncn2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RQKDAHVKPBPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N7/c1-5-2-6(18-4-13-3-14-18)19-8(15-5)16-7(17-19)9(10,11)12/h2-4H,1H3.
What are the key properties of 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 269.19 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71596496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).