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

C19H16N8S — CID 164616229

IUPAC4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
SMILESN#CCCCn1cc(-n2c(-c3cnc(N)s3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H16N8S/c20-4-1-2-6-26-11-13(9-25-26)27-15(16-10-24-19(21)28-16)7-12-8-23-18-14(17(12)27)3-5-22-18/h3,5,7-11H,1-2,6H2,(H2,21,24)(H,22,23)
InChIKeyWZKQFEZMRVYOQU-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.71
Rot. Bonds5

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

4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile (PubChem CID 164616229) has the molecular formula C19H16N8S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
PubChem CID164616229
Molecular FormulaC19H16N8S
Molecular Weight388.46 g/mol
Exact Mass388.12
IUPAC Name4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
SMILESN#CCCCn1cc(-n2c(-c3cnc(N)s3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H16N8S/c20-4-1-2-6-26-11-13(9-25-26)27-15(16-10-24-19(21)28-16)7-12-8-23-18-14(17(12)27)3-5-22-18/h3,5,7-11H,1-2,6H2,(H2,21,24)(H,22,23)
InChIKeyWZKQFEZMRVYOQU-UHFFFAOYSA-N
XLogP3.71
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile (CID 164616229) is 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile is N#CCCCn1cc(-n2c(-c3cnc(N)s3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is WZKQFEZMRVYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8S/c20-4-1-2-6-26-11-13(9-25-26)27-15(16-10-24-19(21)28-16)7-12-8-23-18-14(17(12)27)3-5-22-18/h3,5,7-11H,1-2,6H2,(H2,21,24)(H,22,23).
What are the key properties of 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 388.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-amino-1,3-thiazol-5-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 164616229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).