1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

C20H19F6N5O5S — CID 155863175

IUPAC1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2nnn3c2COC(CNCc2ccsc2)C3)ccn1
InChIInChI=1S/C16H17N5OS.2C2HF3O2/c1-4-17-5-2-13(1)16-15-10-22-14(9-21(15)20-19-16)8-18-7-12-3-6-23-11-12;2*3-2(4,5)1(6)7/h1-6,11,14,18H,7-10H2;2*(H,6,7)
InChIKeyCFYUBRYMBLMNLM-UHFFFAOYSA-N
MW555.46 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863175) has the molecular formula C20H19F6N5O5S and a molecular weight of 555.46 g/mol. Its IUPAC name is 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863175
Molecular FormulaC20H19F6N5O5S
Molecular Weight555.46 g/mol
Exact Mass555.10
IUPAC Name1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2nnn3c2COC(CNCc2ccsc2)C3)ccn1
InChIInChI=1S/C16H17N5OS.2C2HF3O2/c1-4-17-5-2-13(1)16-15-10-22-14(9-21(15)20-19-16)8-18-7-12-3-6-23-11-12;2*3-2(4,5)1(6)7/h1-6,11,14,18H,7-10H2;2*(H,6,7)
InChIKeyCFYUBRYMBLMNLM-UHFFFAOYSA-N
XLogP3.36
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155863175) is 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2nnn3c2COC(CNCc2ccsc2)C3)ccn1.
What is the InChIKey of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CFYUBRYMBLMNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS.2C2HF3O2/c1-4-17-5-2-13(1)16-15-10-22-14(9-21(15)20-19-16)8-18-7-12-3-6-23-11-12;2*3-2(4,5)1(6)7/h1-6,11,14,18H,7-10H2;2*(H,6,7).
What are the key properties of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).