7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C16H18F3N7O3 — CID 155826039

IUPAC7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOC1CN(c2cc(C)nc3ncnn23)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N7O.C2HF3O2/c1-10-5-13(21-14(18-10)15-9-17-21)19-6-11-3-4-16-20(11)8-12(7-19)22-2;3-2(4,5)1(6)7/h3-5,9,12H,6-8H2,1-2H3;(H,6,7)
InChIKeyJUJRDZCWRRQKOD-UHFFFAOYSA-N
MW413.36 g/mol
LogP1.30
Rot. Bonds2

About 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826039) has the molecular formula C16H18F3N7O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826039
Molecular FormulaC16H18F3N7O3
Molecular Weight413.36 g/mol
Exact Mass413.14
IUPAC Name7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOC1CN(c2cc(C)nc3ncnn23)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N7O.C2HF3O2/c1-10-5-13(21-14(18-10)15-9-17-21)19-6-11-3-4-16-20(11)8-12(7-19)22-2;3-2(4,5)1(6)7/h3-5,9,12H,6-8H2,1-2H3;(H,6,7)
InChIKeyJUJRDZCWRRQKOD-UHFFFAOYSA-N
XLogP1.30
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826039) is 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COC1CN(c2cc(C)nc3ncnn23)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is JUJRDZCWRRQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O.C2HF3O2/c1-10-5-13(21-14(18-10)15-9-17-21)19-6-11-3-4-16-20(11)8-12(7-19)22-2;3-2(4,5)1(6)7/h3-5,9,12H,6-8H2,1-2H3;(H,6,7).
What are the key properties of 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 413.36 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).