12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene

C18H21N5S — CID 131670506

IUPAC12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCn1cc(-c2cnc3n2CC2CN(Cc4ccsc4)CC2C3)cn1
InChIInChI=1S/C18H21N5S/c1-21-8-15(5-20-21)17-6-19-18-4-14-9-22(7-13-2-3-24-12-13)10-16(14)11-23(17)18/h2-3,5-6,8,12,14,16H,4,7,9-11H2,1H3
InChIKeyVXUVCJLCDWCHPP-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.65
Rot. Bonds3

About 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene

12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene (PubChem CID 131670506) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene.

Molecular Properties

Compound Name12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
PubChem CID131670506
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCn1cc(-c2cnc3n2CC2CN(Cc4ccsc4)CC2C3)cn1
InChIInChI=1S/C18H21N5S/c1-21-8-15(5-20-21)17-6-19-18-4-14-9-22(7-13-2-3-24-12-13)10-16(14)11-23(17)18/h2-3,5-6,8,12,14,16H,4,7,9-11H2,1H3
InChIKeyVXUVCJLCDWCHPP-UHFFFAOYSA-N
XLogP2.65
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The IUPAC name of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene (CID 131670506) is 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene.
What is the SMILES notation for 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The canonical SMILES for 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene is Cn1cc(-c2cnc3n2CC2CN(Cc4ccsc4)CC2C3)cn1.
What is the InChIKey of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The InChIKey is VXUVCJLCDWCHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-21-8-15(5-20-21)17-6-19-18-4-14-9-22(7-13-2-3-24-12-13)10-16(14)11-23(17)18/h2-3,5-6,8,12,14,16H,4,7,9-11H2,1H3.
What are the key properties of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene has a molecular weight of 339.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene is sourced from PubChem (CID 131670506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).