3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol

C17H20N4OS — CID 16668166

IUPAC3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol
SMILESCc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCC3
InChIInChI=1S/C17H20N4OS/c1-11-15(14-7-3-10-23-14)17-19-13-6-2-5-12(13)16(21(17)20-11)18-8-4-9-22/h3,7,10,18,22H,2,4-6,8-9H2,1H3
InChIKeyHEVZLOUCBOLMSK-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.05
Rot. Bonds5

About 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol

3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol (PubChem CID 16668166) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol
PubChem CID16668166
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol
SMILESCc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCC3
InChIInChI=1S/C17H20N4OS/c1-11-15(14-7-3-10-23-14)17-19-13-6-2-5-12(13)16(21(17)20-11)18-8-4-9-22/h3,7,10,18,22H,2,4-6,8-9H2,1H3
InChIKeyHEVZLOUCBOLMSK-UHFFFAOYSA-N
XLogP3.05
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol (CID 16668166) is 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol is Cc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCC3.
What is the InChIKey of 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol?
The InChIKey is HEVZLOUCBOLMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-15(14-7-3-10-23-14)17-19-13-6-2-5-12(13)16(21(17)20-11)18-8-4-9-22/h3,7,10,18,22H,2,4-6,8-9H2,1H3.
What are the key properties of 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol?
3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol has a molecular weight of 328.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11-methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol is sourced from PubChem (CID 16668166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).