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

C17H22ClN5OS — CID 118741996

IUPAC12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
SMILESCc1cc2c(=O)n3c(nc2s1)CCN(Cc1cnn(C)c1C)CC3.Cl
InChIInChI=1S/C17H21N5OS.ClH/c1-11-8-14-16(24-11)19-15-4-5-21(6-7-22(15)17(14)23)10-13-9-18-20(3)12(13)2;/h8-9H,4-7,10H2,1-3H3;1H
InChIKeyLUVVLMRXYWEAEF-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.29
Rot. Bonds2

About 12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-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]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride (PubChem CID 118741996) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-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]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
PubChem CID118741996
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
SMILESCc1cc2c(=O)n3c(nc2s1)CCN(Cc1cnn(C)c1C)CC3.Cl
InChIInChI=1S/C17H21N5OS.ClH/c1-11-8-14-16(24-11)19-15-4-5-21(6-7-22(15)17(14)23)10-13-9-18-20(3)12(13)2;/h8-9H,4-7,10H2,1-3H3;1H
InChIKeyLUVVLMRXYWEAEF-UHFFFAOYSA-N
XLogP2.29
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-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]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride (CID 118741996) is 12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-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]-5-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]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride is Cc1cc2c(=O)n3c(nc2s1)CCN(Cc1cnn(C)c1C)CC3.Cl.
What is the InChIKey of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride?
The InChIKey is LUVVLMRXYWEAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.ClH/c1-11-8-14-16(24-11)19-15-4-5-21(6-7-22(15)17(14)23)10-13-9-18-20(3)12(13)2;/h8-9H,4-7,10H2,1-3H3;1H.
What are the key properties of 12-[(1,5-dimethylpyrazol-4-yl)methyl]-5-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]-5-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 379.92 g/mol, XLogP of 2.29, 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]-5-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 118741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).