8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

C11H8N6O2S — CID 155354514

IUPAC8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(CO)cs3)ncn2c1=O
InChIInChI=1S/C11H8N6O2S/c1-2-3-17-11(19)16-6-12-8(9(16)14-15-17)10-13-7(4-18)5-20-10/h1,5-6,18H,3-4H2
InChIKeyXUTSGJGLNYBJQT-UHFFFAOYSA-N
MW288.29 g/mol
LogP-0.47
Rot. Bonds3

About 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 155354514) has the molecular formula C11H8N6O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID155354514
Molecular FormulaC11H8N6O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(CO)cs3)ncn2c1=O
InChIInChI=1S/C11H8N6O2S/c1-2-3-17-11(19)16-6-12-8(9(16)14-15-17)10-13-7(4-18)5-20-10/h1,5-6,18H,3-4H2
InChIKeyXUTSGJGLNYBJQT-UHFFFAOYSA-N
XLogP-0.47
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 155354514) is 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one is C#CCn1nnc2c(-c3nc(CO)cs3)ncn2c1=O.
What is the InChIKey of 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is XUTSGJGLNYBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2S/c1-2-3-17-11(19)16-6-12-8(9(16)14-15-17)10-13-7(4-18)5-20-10/h1,5-6,18H,3-4H2.
What are the key properties of 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 288.29 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 155354514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).