2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile

C11H6F3N7O2S — CID 176698587

IUPAC2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(-c2ncn3c(=O)n(CCOC(F)(F)F)nnc23)n1
InChIInChI=1S/C11H6F3N7O2S/c12-11(13,14)23-2-1-21-10(22)20-5-16-7(8(20)18-19-21)9-17-6(3-15)4-24-9/h4-5H,1-2H2
InChIKeyYBFBSFJDMCSLEB-UHFFFAOYSA-N
MW357.28 g/mol
LogP0.82
Rot. Bonds4

About 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile

2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 176698587) has the molecular formula C11H6F3N7O2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile
PubChem CID176698587
Molecular FormulaC11H6F3N7O2S
Molecular Weight357.28 g/mol
Exact Mass357.03
IUPAC Name2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(-c2ncn3c(=O)n(CCOC(F)(F)F)nnc23)n1
InChIInChI=1S/C11H6F3N7O2S/c12-11(13,14)23-2-1-21-10(22)20-5-16-7(8(20)18-19-21)9-17-6(3-15)4-24-9/h4-5H,1-2H2
InChIKeyYBFBSFJDMCSLEB-UHFFFAOYSA-N
XLogP0.82
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile (CID 176698587) is 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile is N#Cc1csc(-c2ncn3c(=O)n(CCOC(F)(F)F)nnc23)n1.
What is the InChIKey of 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is YBFBSFJDMCSLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N7O2S/c12-11(13,14)23-2-1-21-10(22)20-5-16-7(8(20)18-19-21)9-17-6(3-15)4-24-9/h4-5H,1-2H2.
What are the key properties of 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile?
2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 357.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-8-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 176698587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).