4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid

C15H15N5O3S — CID 171339199

IUPAC4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
SMILESCc1cc(C)n2nc3c(c2n1)C(c1cnsc1)CC(=O)N3.O=CO
InChIInChI=1S/C14H13N5OS.CH2O2/c1-7-3-8(2)19-14(16-7)12-10(9-5-15-21-6-9)4-11(20)17-13(12)18-19;2-1-3/h3,5-6,10H,4H2,1-2H3,(H,17,18,20);1H,(H,2,3)
InChIKeyFFHASSVWGUJJSB-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.98
Rot. Bonds1

About 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid

4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid (PubChem CID 171339199) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid.

Molecular Properties

Compound Name4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
PubChem CID171339199
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
SMILESCc1cc(C)n2nc3c(c2n1)C(c1cnsc1)CC(=O)N3.O=CO
InChIInChI=1S/C14H13N5OS.CH2O2/c1-7-3-8(2)19-14(16-7)12-10(9-5-15-21-6-9)4-11(20)17-13(12)18-19;2-1-3/h3,5-6,10H,4H2,1-2H3,(H,17,18,20);1H,(H,2,3)
InChIKeyFFHASSVWGUJJSB-UHFFFAOYSA-N
XLogP1.98
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid with MolForge

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Related Compounds

13-(1-ethylimidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169416359
13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169418026
13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169413917
(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136882362
(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136810313
(13R)-13-benzyl-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136697811
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
N-methyl-4-(2-methylpyrimidin-5-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 169421239
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546803
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108
4-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584742
1-(4,6-dimethylpyrimidin-2-yl)-3,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620978

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid?
The IUPAC name of 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid (CID 171339199) is 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid.
What is the SMILES notation for 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid?
The canonical SMILES for 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid is Cc1cc(C)n2nc3c(c2n1)C(c1cnsc1)CC(=O)N3.O=CO.
What is the InChIKey of 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid?
The InChIKey is FFHASSVWGUJJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS.CH2O2/c1-7-3-8(2)19-14(16-7)12-10(9-5-15-21-6-9)4-11(20)17-13(12)18-19;2-1-3/h3,5-6,10H,4H2,1-2H3,(H,17,18,20);1H,(H,2,3).
What are the key properties of 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid?
4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid has a molecular weight of 345.38 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid is sourced from PubChem (CID 171339199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).