4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine

C13H15F3N6O — CID 126853639

IUPAC4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESCOc1ccnc(NCc2nnc3n2CCC(C(F)(F)F)C3)n1
InChIInChI=1S/C13H15F3N6O/c1-23-11-2-4-17-12(19-11)18-7-10-21-20-9-6-8(13(14,15)16)3-5-22(9)10/h2,4,8H,3,5-7H2,1H3,(H,17,18,19)
InChIKeySXGCFOVXBCWIAE-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.81
Rot. Bonds4

About 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine

4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 126853639) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine
PubChem CID126853639
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESCOc1ccnc(NCc2nnc3n2CCC(C(F)(F)F)C3)n1
InChIInChI=1S/C13H15F3N6O/c1-23-11-2-4-17-12(19-11)18-7-10-21-20-9-6-8(13(14,15)16)3-5-22(9)10/h2,4,8H,3,5-7H2,1H3,(H,17,18,19)
InChIKeySXGCFOVXBCWIAE-UHFFFAOYSA-N
XLogP1.81
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine (CID 126853639) is 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine is COc1ccnc(NCc2nnc3n2CCC(C(F)(F)F)C3)n1.
What is the InChIKey of 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is SXGCFOVXBCWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c1-23-11-2-4-17-12(19-11)18-7-10-21-20-9-6-8(13(14,15)16)3-5-22(9)10/h2,4,8H,3,5-7H2,1H3,(H,17,18,19).
What are the key properties of 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine?
4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 328.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 126853639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).