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

C18H13N7S — CID 164614939

IUPAC3-[4-[4-(1,3-thiazol-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(-c3nccs3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C18H13N7S/c19-3-1-6-24-11-13(10-23-24)25-15(18-21-5-7-26-18)8-12-9-22-17-14(16(12)25)2-4-20-17/h2,4-5,7-11H,1,6H2,(H,20,22)
InChIKeyCXDCWVUCSKSGBA-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.74
Rot. Bonds4

About 3-[4-[4-(1,3-thiazol-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-(1,3-thiazol-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 164614939) has the molecular formula C18H13N7S and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[4-[4-(1,3-thiazol-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-(1,3-thiazol-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 CID164614939
Molecular FormulaC18H13N7S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name3-[4-[4-(1,3-thiazol-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(-c3nccs3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C18H13N7S/c19-3-1-6-24-11-13(10-23-24)25-15(18-21-5-7-26-18)8-12-9-22-17-14(16(12)25)2-4-20-17/h2,4-5,7-11H,1,6H2,(H,20,22)
InChIKeyCXDCWVUCSKSGBA-UHFFFAOYSA-N
XLogP3.74
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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 164614939) is 3-[4-[4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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(-c3nccs3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-(1,3-thiazol-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 CXDCWVUCSKSGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7S/c19-3-1-6-24-11-13(10-23-24)25-15(18-21-5-7-26-18)8-12-9-22-17-14(16(12)25)2-4-20-17/h2,4-5,7-11H,1,6H2,(H,20,22).
What are the key properties of 3-[4-[4-(1,3-thiazol-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-(1,3-thiazol-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 359.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-thiazol-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 164614939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).