5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid

C16H16F3N7O4 — CID 162647520

IUPAC5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N7O2.C2HF3O2/c15-4-5-17-13(23)10-7-18-14(16)21-12(10)19-11(20-21)8-2-1-3-9(22)6-8;3-2(4,5)1(6)7/h1-3,6-7,22H,4-5,15H2,(H2,16,18)(H,17,23);(H,6,7)
InChIKeyXSFNUWGVEIYBQZ-UHFFFAOYSA-N
MW427.34 g/mol
LogP0.40
Rot. Bonds4

About 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid

5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162647520) has the molecular formula C16H16F3N7O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162647520
Molecular FormulaC16H16F3N7O4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N7O2.C2HF3O2/c15-4-5-17-13(23)10-7-18-14(16)21-12(10)19-11(20-21)8-2-1-3-9(22)6-8;3-2(4,5)1(6)7/h1-3,6-7,22H,4-5,15H2,(H2,16,18)(H,17,23);(H,6,7)
InChIKeyXSFNUWGVEIYBQZ-UHFFFAOYSA-N
XLogP0.40
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 162647520) is 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid is NCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XSFNUWGVEIYBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2.C2HF3O2/c15-4-5-17-13(23)10-7-18-14(16)21-12(10)19-11(20-21)8-2-1-3-9(22)6-8;3-2(4,5)1(6)7/h1-3,6-7,22H,4-5,15H2,(H2,16,18)(H,17,23);(H,6,7).
What are the key properties of 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid?
5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-aminoethyl)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162647520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).