2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C9H13F3N4 — CID 136840004

IUPAC2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1nc2n(n1)C(C(F)(F)F)CCN2
InChIInChI=1S/C9H13F3N4/c1-5(2)7-14-8-13-4-3-6(9(10,11)12)16(8)15-7/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyLDXDXMDYJTWHPJ-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.32
Rot. Bonds1

About 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136840004) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136840004
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1nc2n(n1)C(C(F)(F)F)CCN2
InChIInChI=1S/C9H13F3N4/c1-5(2)7-14-8-13-4-3-6(9(10,11)12)16(8)15-7/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyLDXDXMDYJTWHPJ-UHFFFAOYSA-N
XLogP2.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136840004) is 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1nc2n(n1)C(C(F)(F)F)CCN2.
What is the InChIKey of 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LDXDXMDYJTWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-5(2)7-14-8-13-4-3-6(9(10,11)12)16(8)15-7/h5-6H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 234.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).