3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C8H5N3OS — CID 162392069

IUPAC3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESO=c1[nH]c2ccnn2c2sccc12
InChIInChI=1S/C8H5N3OS/c12-7-5-2-4-13-8(5)11-6(10-7)1-3-9-11/h1-4H,(H,10,12)
InChIKeyUFNHKXHGWUNMMP-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.24
Rot. Bonds

About 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 162392069) has the molecular formula C8H5N3OS and a molecular weight of 191.22 g/mol. Its IUPAC name is 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID162392069
Molecular FormulaC8H5N3OS
Molecular Weight191.22 g/mol
Exact Mass191.02
IUPAC Name3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESO=c1[nH]c2ccnn2c2sccc12
InChIInChI=1S/C8H5N3OS/c12-7-5-2-4-13-8(5)11-6(10-7)1-3-9-11/h1-4H,(H,10,12)
InChIKeyUFNHKXHGWUNMMP-UHFFFAOYSA-N
XLogP1.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one with MolForge

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Related Compounds

N-(2-propylpyrazol-3-yl)thiophene-3-carboxamide
CID 38995415
N-(2-cyclopentylpyrazol-3-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 40105193
N-(1-Ethyl-1H-pyrazol-3-YL)thiophene-3-carboxamide
CID 53017105
2-(Imidazo[1,2-b]pyridazin-6-ylamino)thiophene-3-carboxamide
CID 67028984
(5-Aminopyrazol-1-yl)-thiophen-3-ylmethanone
CID 90428340
N-(2-methylpyrazol-3-yl)thiophene-3-carboxamide
CID 91603870
(5-Aminopyrazol-1-yl)-thiophen-3-ylmethanone;hydrochloride
CID 135305982
Ethyl 7-oxo-3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-10-carboxylate
CID 136062031
7-(4-methylthiophen-2-yl)-3H-pyrazolo[5,4-d]triazin-4-one
CID 136486358
6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 142745658
ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate
CID 163434261
2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-thieno[2,3-d]pyrimidin-4-one
CID 170342710

Frequently Asked Questions

What is the IUPAC name of 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 162392069) is 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is O=c1[nH]c2ccnn2c2sccc12.
What is the InChIKey of 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is UFNHKXHGWUNMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3OS/c12-7-5-2-4-13-8(5)11-6(10-7)1-3-9-11/h1-4H,(H,10,12).
What are the key properties of 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 191.22 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 162392069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).