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

C13H8F3N7O2S2 — CID 176650235

IUPAC8-[4-(1,3-thiazol-2-yl)-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(-c4nccs4)cs3)ncn12
InChIInChI=1S/C13H8F3N7O2S2/c14-13(15,16)25-3-2-23-12(24)22-6-18-8(9(22)20-21-23)11-19-7(5-27-11)10-17-1-4-26-10/h1,4-6H,2-3H2
InChIKeyQWEADFMJKDENQS-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.07
Rot. Bonds5

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

8-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 176650235) has the molecular formula C13H8F3N7O2S2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 8-[4-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID176650235
Molecular FormulaC13H8F3N7O2S2
Molecular Weight415.38 g/mol
Exact Mass415.01
IUPAC Name8-[4-(1,3-thiazol-2-yl)-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(-c4nccs4)cs3)ncn12
InChIInChI=1S/C13H8F3N7O2S2/c14-13(15,16)25-3-2-23-12(24)22-6-18-8(9(22)20-21-23)11-19-7(5-27-11)10-17-1-4-26-10/h1,4-6H,2-3H2
InChIKeyQWEADFMJKDENQS-UHFFFAOYSA-N
XLogP2.07
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 176650235) is 8-[4-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-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(-c4nccs4)cs3)ncn12.
What is the InChIKey of 8-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is QWEADFMJKDENQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N7O2S2/c14-13(15,16)25-3-2-23-12(24)22-6-18-8(9(22)20-21-23)11-19-7(5-27-11)10-17-1-4-26-10/h1,4-6H,2-3H2.
What are the key properties of 8-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-[4-(1,3-thiazol-2-yl)-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 415.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-thiazol-2-yl)-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 176650235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).