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

C15H18ClN5OS — CID 118741643

IUPAC12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
SMILESCl.Cn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C15H17N5OS.ClH/c1-18-10-16-8-11(18)9-19-4-2-13-17-14-12(3-7-22-14)15(21)20(13)6-5-19;/h3,7-8,10H,2,4-6,9H2,1H3;1H
InChIKeyPSBKTSLTLBXVNG-UHFFFAOYSA-N
MW351.86 g/mol
LogP1.67
Rot. Bonds2

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

12-[(3-methylimidazol-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 118741643) has the molecular formula C15H18ClN5OS and a molecular weight of 351.86 g/mol. Its IUPAC name is 12-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
PubChem CID118741643
Molecular FormulaC15H18ClN5OS
Molecular Weight351.86 g/mol
Exact Mass351.09
IUPAC Name12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
SMILESCl.Cn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1
InChIInChI=1S/C15H17N5OS.ClH/c1-18-10-16-8-11(18)9-19-4-2-13-17-14-12(3-7-22-14)15(21)20(13)6-5-19;/h3,7-8,10H,2,4-6,9H2,1H3;1H
InChIKeyPSBKTSLTLBXVNG-UHFFFAOYSA-N
XLogP1.67
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[(3-methylimidazol-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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Related Compounds

3-[1-(1H-imidazol-1-ylmethyl)propyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 45932720
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 53588648
12-[(2,3-Dimethylimidazol-4-yl)methyl]-5-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92409831
12-(1H-imidazol-5-ylmethyl)-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92409832
4-methyl-12-[(5-methyl-1H-imidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92409834
5-Methyl-12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92424580
12-[(3-Methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92567636
12-[(3-Ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92604733
2-(Imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382250
Thiophen-3-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467140
N,N-dimethyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 97468750
N-[2-(2,5-Dimethyl-1H-imidazol-1-YL)ethyl]thiophene-3-carboxamide
CID 124048996

Frequently Asked Questions

What is the IUPAC name of 12-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride (CID 118741643) is 12-[(3-methylimidazol-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-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride is Cl.Cn1cncc1CN1CCc2nc3sccc3c(=O)n2CC1.
What is the InChIKey of 12-[(3-methylimidazol-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 PSBKTSLTLBXVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS.ClH/c1-18-10-16-8-11(18)9-19-4-2-13-17-14-12(3-7-22-14)15(21)20(13)6-5-19;/h3,7-8,10H,2,4-6,9H2,1H3;1H.
What are the key properties of 12-[(3-methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride?
12-[(3-methylimidazol-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 351.86 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-methylimidazol-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 118741643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).