8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

C13H11F3N6O2S — CID 176650236

IUPAC8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESO=c1n(CCOC(F)(F)F)nnc2c(-c3nc(C4CC4)cs3)ncn12
InChIInChI=1S/C13H11F3N6O2S/c14-13(15,16)24-4-3-22-12(23)21-6-17-9(10(21)19-20-22)11-18-8(5-25-11)7-1-2-7/h5-7H,1-4H2
InChIKeyTWPOATUXSFJMJT-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.82
Rot. Bonds5

About 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 176650236) has the molecular formula C13H11F3N6O2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID176650236
Molecular FormulaC13H11F3N6O2S
Molecular Weight372.33 g/mol
Exact Mass372.06
IUPAC Name8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESO=c1n(CCOC(F)(F)F)nnc2c(-c3nc(C4CC4)cs3)ncn12
InChIInChI=1S/C13H11F3N6O2S/c14-13(15,16)24-4-3-22-12(23)21-6-17-9(10(21)19-20-22)11-18-8(5-25-11)7-1-2-7/h5-7H,1-4H2
InChIKeyTWPOATUXSFJMJT-UHFFFAOYSA-N
XLogP1.82
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 176650236) is 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is O=c1n(CCOC(F)(F)F)nnc2c(-c3nc(C4CC4)cs3)ncn12.
What is the InChIKey of 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is TWPOATUXSFJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O2S/c14-13(15,16)24-4-3-22-12(23)21-6-17-9(10(21)19-20-22)11-18-8(5-25-11)7-1-2-7/h5-7H,1-4H2.
What are the key properties of 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 372.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 176650236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).