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

C19H14N6S — CID 164620163

IUPAC3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H14N6S/c20-5-2-7-24-12-14(11-23-24)25-16(17-3-1-8-26-17)9-13-10-22-19-15(18(13)25)4-6-21-19/h1,3-4,6,8-12H,2,7H2,(H,21,22)
InChIKeyCYCLMLGHCBIXRH-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.35
Rot. Bonds4

About 3-[4-(4-thiophen-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-thiophen-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 164620163) has the molecular formula C19H14N6S and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[4-(4-thiophen-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-thiophen-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 CID164620163
Molecular FormulaC19H14N6S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H14N6S/c20-5-2-7-24-12-14(11-23-24)25-16(17-3-1-8-26-17)9-13-10-22-19-15(18(13)25)4-6-21-19/h1,3-4,6,8-12H,2,7H2,(H,21,22)
InChIKeyCYCLMLGHCBIXRH-UHFFFAOYSA-N
XLogP4.35
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-thiophen-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-thiophen-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-thiophen-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 164620163) is 3-[4-(4-thiophen-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-thiophen-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-thiophen-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 N#CCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-(4-thiophen-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 CYCLMLGHCBIXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6S/c20-5-2-7-24-12-14(11-23-24)25-16(17-3-1-8-26-17)9-13-10-22-19-15(18(13)25)4-6-21-19/h1,3-4,6,8-12H,2,7H2,(H,21,22).
What are the key properties of 3-[4-(4-thiophen-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-thiophen-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 358.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-thiophen-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 164620163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).