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

C13H16F3N5O3S — CID 118745259

IUPAC1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCc1nnn2c1COC(CNCc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5OS.C2HF3O2/c1-8-10-7-17-9(6-16(10)15-14-8)4-12-5-11-13-2-3-18-11;3-2(4,5)1(6)7/h2-3,9,12H,4-7H2,1H3;(H,6,7)
InChIKeyURDIAIGAPNWRLT-UHFFFAOYSA-N
MW379.36 g/mol
LogP1.36
Rot. Bonds4

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

1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118745259) has the molecular formula C13H16F3N5O3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID118745259
Molecular FormulaC13H16F3N5O3S
Molecular Weight379.36 g/mol
Exact Mass379.09
IUPAC Name1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCc1nnn2c1COC(CNCc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5OS.C2HF3O2/c1-8-10-7-17-9(6-16(10)15-14-8)4-12-5-11-13-2-3-18-11;3-2(4,5)1(6)7/h2-3,9,12H,4-7H2,1H3;(H,6,7)
InChIKeyURDIAIGAPNWRLT-UHFFFAOYSA-N
XLogP1.36
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 118745259) is 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Cc1nnn2c1COC(CNCc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is URDIAIGAPNWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS.C2HF3O2/c1-8-10-7-17-9(6-16(10)15-14-8)4-12-5-11-13-2-3-18-11;3-2(4,5)1(6)7/h2-3,9,12H,4-7H2,1H3;(H,6,7).
What are the key properties of 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 379.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).