3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

C12H7F3N6OS — CID 155354754

IUPAC3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(CC(F)(F)F)cs3)ncn2c1=O
InChIInChI=1S/C12H7F3N6OS/c1-2-3-21-11(22)20-6-16-8(9(20)18-19-21)10-17-7(5-23-10)4-12(13,14)15/h1,5-6H,3-4H2
InChIKeyOMGSXAUBHFOVKB-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.15
Rot. Bonds3

About 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 155354754) has the molecular formula C12H7F3N6OS and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID155354754
Molecular FormulaC12H7F3N6OS
Molecular Weight340.29 g/mol
Exact Mass340.04
IUPAC Name3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(CC(F)(F)F)cs3)ncn2c1=O
InChIInChI=1S/C12H7F3N6OS/c1-2-3-21-11(22)20-6-16-8(9(20)18-19-21)10-17-7(5-23-10)4-12(13,14)15/h1,5-6H,3-4H2
InChIKeyOMGSXAUBHFOVKB-UHFFFAOYSA-N
XLogP1.15
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 155354754) is 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is C#CCn1nnc2c(-c3nc(CC(F)(F)F)cs3)ncn2c1=O.
What is the InChIKey of 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is OMGSXAUBHFOVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N6OS/c1-2-3-21-11(22)20-6-16-8(9(20)18-19-21)10-17-7(5-23-10)4-12(13,14)15/h1,5-6H,3-4H2.
What are the key properties of 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 340.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-8-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 155354754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).