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

C11H5F3N6OS — CID 155354663

IUPAC3-prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(C(F)(F)F)cs3)ncn2c1=O
InChIInChI=1S/C11H5F3N6OS/c1-2-3-20-10(21)19-5-15-7(8(19)17-18-20)9-16-6(4-22-9)11(12,13)14/h1,4-5H,3H2
InChIKeyTULWETNCKANTME-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.06
Rot. Bonds2

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

3-prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 155354663) has the molecular formula C11H5F3N6OS and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-prop-2-ynyl-8-[4-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID155354663
Molecular FormulaC11H5F3N6OS
Molecular Weight326.26 g/mol
Exact Mass326.02
IUPAC Name3-prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(C(F)(F)F)cs3)ncn2c1=O
InChIInChI=1S/C11H5F3N6OS/c1-2-3-20-10(21)19-5-15-7(8(19)17-18-20)9-16-6(4-22-9)11(12,13)14/h1,4-5H,3H2
InChIKeyTULWETNCKANTME-UHFFFAOYSA-N
XLogP1.06
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.06
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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 155354663) is 3-prop-2-ynyl-8-[4-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is C#CCn1nnc2c(-c3nc(C(F)(F)F)cs3)ncn2c1=O.
What is the InChIKey of 3-prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is TULWETNCKANTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N6OS/c1-2-3-20-10(21)19-5-15-7(8(19)17-18-20)9-16-6(4-22-9)11(12,13)14/h1,4-5H,3H2.
What are the key properties of 3-prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
3-prop-2-ynyl-8-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 326.26 g/mol, XLogP of 1.06, 2 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-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 155354663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).