3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

C20H16N6S — CID 164622669

IUPAC3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)s1
InChIInChI=1S/C20H16N6S/c1-13-3-4-18(27-13)17-9-14-10-23-20-16(5-7-22-20)19(14)26(17)15-11-24-25(12-15)8-2-6-21/h3-5,7,9-12H,2,8H2,1H3,(H,22,23)
InChIKeyOZQMUXXGGUOCJI-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.65
Rot. Bonds4

About 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164622669) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID164622669
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)s1
InChIInChI=1S/C20H16N6S/c1-13-3-4-18(27-13)17-9-14-10-23-20-16(5-7-22-20)19(14)26(17)15-11-24-25(12-15)8-2-6-21/h3-5,7,9-12H,2,8H2,1H3,(H,22,23)
InChIKeyOZQMUXXGGUOCJI-UHFFFAOYSA-N
XLogP4.65
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 164622669) is 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)s1.
What is the InChIKey of 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is OZQMUXXGGUOCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-13-3-4-18(27-13)17-9-14-10-23-20-16(5-7-22-20)19(14)26(17)15-11-24-25(12-15)8-2-6-21/h3-5,7,9-12H,2,8H2,1H3,(H,22,23).
What are the key properties of 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 372.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164622669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).