8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

C8H9F3N6O3 — CID 176698616

IUPAC8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESNC(O)c1ncn2c(=O)n(CCOC(F)(F)F)nnc12
InChIInChI=1S/C8H9F3N6O3/c9-8(10,11)20-2-1-17-7(19)16-3-13-4(5(12)18)6(16)14-15-17/h3,5,18H,1-2,12H2
InChIKeyMPHFAXCVVATQLO-UHFFFAOYSA-N
MW294.19 g/mol
LogP-1.23
Rot. Bonds4

About 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 176698616) has the molecular formula C8H9F3N6O3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID176698616
Molecular FormulaC8H9F3N6O3
Molecular Weight294.19 g/mol
Exact Mass294.07
IUPAC Name8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESNC(O)c1ncn2c(=O)n(CCOC(F)(F)F)nnc12
InChIInChI=1S/C8H9F3N6O3/c9-8(10,11)20-2-1-17-7(19)16-3-13-4(5(12)18)6(16)14-15-17/h3,5,18H,1-2,12H2
InChIKeyMPHFAXCVVATQLO-UHFFFAOYSA-N
XLogP-1.23
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 176698616) is 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is NC(O)c1ncn2c(=O)n(CCOC(F)(F)F)nnc12.
What is the InChIKey of 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is MPHFAXCVVATQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6O3/c9-8(10,11)20-2-1-17-7(19)16-3-13-4(5(12)18)6(16)14-15-17/h3,5,18H,1-2,12H2.
What are the key properties of 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 294.19 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(hydroxy)methyl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 176698616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).