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

C11H6F3N7O2S — CID 176650219

IUPAC8-(4-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILES[C-]#[N+]c1csc(-c2ncn3c(=O)n(CCOC(F)(F)F)nnc23)n1
InChIInChI=1S/C11H6F3N7O2S/c1-15-6-4-24-9(17-6)7-8-18-19-21(2-3-23-11(12,13)14)10(22)20(8)5-16-7/h4-5H,2-3H2
InChIKeyZKXNHXMNXCZXKO-UHFFFAOYSA-N
MW357.28 g/mol
LogP1.50
Rot. Bonds4

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

8-(4-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 176650219) has the molecular formula C11H6F3N7O2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 8-(4-isocyano-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-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID176650219
Molecular FormulaC11H6F3N7O2S
Molecular Weight357.28 g/mol
Exact Mass357.03
IUPAC Name8-(4-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILES[C-]#[N+]c1csc(-c2ncn3c(=O)n(CCOC(F)(F)F)nnc23)n1
InChIInChI=1S/C11H6F3N7O2S/c1-15-6-4-24-9(17-6)7-8-18-19-21(2-3-23-11(12,13)14)10(22)20(8)5-16-7/h4-5H,2-3H2
InChIKeyZKXNHXMNXCZXKO-UHFFFAOYSA-N
XLogP1.50
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155354663
8-[4-(1,1,2,2,2-Pentafluoroethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172458018
8-[4-(Hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155354514
8-(4-Methyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 155354535
Antitumor agent-110
CID 155354538
8-[4-(Morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 172441417
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
8-(5-Methyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 176265518
8-(1,2,4-Thiadiazol-5-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 176650214
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
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
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-isocyano-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-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 176650219) is 8-(4-isocyano-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-isocyano-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-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is [C-]#[N+]c1csc(-c2ncn3c(=O)n(CCOC(F)(F)F)nnc23)n1.
What is the InChIKey of 8-(4-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is ZKXNHXMNXCZXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N7O2S/c1-15-6-4-24-9(17-6)7-8-18-19-21(2-3-23-11(12,13)14)10(22)20(8)5-16-7/h4-5H,2-3H2.
What are the key properties of 8-(4-isocyano-1,3-thiazol-2-yl)-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-(4-isocyano-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 357.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-isocyano-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 176650219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).