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

C9H6F3N7O2S — CID 176650214

IUPAC8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESO=c1n(CCOC(F)(F)F)nnc2c(-c3ncns3)ncn12
InChIInChI=1S/C9H6F3N7O2S/c10-9(11,12)21-2-1-19-8(20)18-4-14-5(6(18)16-17-19)7-13-3-15-22-7/h3-4H,1-2H2
InChIKeyYHXBYCPVERDMMH-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.34
Rot. Bonds4

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

8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 176650214) has the molecular formula C9H6F3N7O2S and a molecular weight of 333.26 g/mol. Its IUPAC name is 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID176650214
Molecular FormulaC9H6F3N7O2S
Molecular Weight333.26 g/mol
Exact Mass333.03
IUPAC Name8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESO=c1n(CCOC(F)(F)F)nnc2c(-c3ncns3)ncn12
InChIInChI=1S/C9H6F3N7O2S/c10-9(11,12)21-2-1-19-8(20)18-4-14-5(6(18)16-17-19)7-13-3-15-22-7/h3-4H,1-2H2
InChIKeyYHXBYCPVERDMMH-UHFFFAOYSA-N
XLogP0.34
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 176650214) is 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is O=c1n(CCOC(F)(F)F)nnc2c(-c3ncns3)ncn12.
What is the InChIKey of 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is YHXBYCPVERDMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N7O2S/c10-9(11,12)21-2-1-19-8(20)18-4-14-5(6(18)16-17-19)7-13-3-15-22-7/h3-4H,1-2H2.
What are the key properties of 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 333.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 176650214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).