12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride

C16H20ClN5OS — CID 118741642

IUPAC12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
SMILESCc1c(CN2CCc3nc4sccc4c(=O)n3CC2)cnn1C.Cl
InChIInChI=1S/C16H19N5OS.ClH/c1-11-12(9-17-19(11)2)10-20-5-3-14-18-15-13(4-8-23-15)16(22)21(14)7-6-20;/h4,8-9H,3,5-7,10H2,1-2H3;1H
InChIKeyLPQBPYLYDYKAQE-UHFFFAOYSA-N
MW365.89 g/mol
LogP1.98
Rot. Bonds2

About 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride

12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride (PubChem CID 118741642) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride.

Molecular Properties

Compound Name12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
PubChem CID118741642
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
SMILESCc1c(CN2CCc3nc4sccc4c(=O)n3CC2)cnn1C.Cl
InChIInChI=1S/C16H19N5OS.ClH/c1-11-12(9-17-19(11)2)10-20-5-3-14-18-15-13(4-8-23-15)16(22)21(14)7-6-20;/h4,8-9H,3,5-7,10H2,1-2H3;1H
InChIKeyLPQBPYLYDYKAQE-UHFFFAOYSA-N
XLogP1.98
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride?
The IUPAC name of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride (CID 118741642) is 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride.
What is the SMILES notation for 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride?
The canonical SMILES for 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride is Cc1c(CN2CCc3nc4sccc4c(=O)n3CC2)cnn1C.Cl.
What is the InChIKey of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride?
The InChIKey is LPQBPYLYDYKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.ClH/c1-11-12(9-17-19(11)2)10-20-5-3-14-18-15-13(4-8-23-15)16(22)21(14)7-6-20;/h4,8-9H,3,5-7,10H2,1-2H3;1H.
What are the key properties of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride?
12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1,5-dimethylpyrazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride is sourced from PubChem (CID 118741642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).