[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate

C13H16F3N7O4 — CID 176683157

IUPAC[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
SMILESCOC(=O)N(C)c1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H15N7O2.C2HF3O2/c1-7(12)10-15-6-16-18(10)9-4-8(13-5-14-9)17(2)11(19)20-3;3-2(4,5)1(6)7/h4-7H,12H2,1-3H3;(H,6,7)/t7-;/m0./s1
InChIKeyORMXWVOWVSVRJG-FJXQXJEOSA-N
MW391.31 g/mol
LogP-1.14
Rot. Bonds3

About [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate

[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 176683157) has the molecular formula C13H16F3N7O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
PubChem CID176683157
Molecular FormulaC13H16F3N7O4
Molecular Weight391.31 g/mol
Exact Mass391.12
IUPAC Name[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
SMILESCOC(=O)N(C)c1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H15N7O2.C2HF3O2/c1-7(12)10-15-6-16-18(10)9-4-8(13-5-14-9)17(2)11(19)20-3;3-2(4,5)1(6)7/h4-7H,12H2,1-3H3;(H,6,7)/t7-;/m0./s1
InChIKeyORMXWVOWVSVRJG-FJXQXJEOSA-N
XLogP-1.14
TPSA153.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate (CID 176683157) is [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate is COC(=O)N(C)c1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ORMXWVOWVSVRJG-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H15N7O2.C2HF3O2/c1-7(12)10-15-6-16-18(10)9-4-8(13-5-14-9)17(2)11(19)20-3;3-2(4,5)1(6)7/h4-7H,12H2,1-3H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate?
[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 391.31 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 176683157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).