4-[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]butanenitrile

C21H18N6S — CID 164621087

IUPAC4-[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]butanenitrile
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1
InChIInChI=1S/C21H18N6S/c1-14-4-5-19(28-14)18-10-15-11-24-21-17(6-8-23-21)20(15)27(18)16-12-25-26(13-16)9-3-2-7-22/h4-6,8,10-13H,2-3,9H2,1H3,(H,23,24)
InChIKeyJZOIEFIDJQJNID-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.04
Rot. Bonds5

About 4-[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]butanenitrile

4-[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]butanenitrile (PubChem CID 164621087) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[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]butanenitrile.

Molecular Properties

Compound Name4-[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]butanenitrile
PubChem CID164621087
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name4-[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]butanenitrile
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1
InChIInChI=1S/C21H18N6S/c1-14-4-5-19(28-14)18-10-15-11-24-21-17(6-8-23-21)20(15)27(18)16-12-25-26(13-16)9-3-2-7-22/h4-6,8,10-13H,2-3,9H2,1H3,(H,23,24)
InChIKeyJZOIEFIDJQJNID-UHFFFAOYSA-N
XLogP5.04
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[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]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]butanenitrile?
The IUPAC name of 4-[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]butanenitrile (CID 164621087) is 4-[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]butanenitrile.
What is the SMILES notation for 4-[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]butanenitrile?
The canonical SMILES for 4-[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]butanenitrile is Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1.
What is the InChIKey of 4-[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]butanenitrile?
The InChIKey is JZOIEFIDJQJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S/c1-14-4-5-19(28-14)18-10-15-11-24-21-17(6-8-23-21)20(15)27(18)16-12-25-26(13-16)9-3-2-7-22/h4-6,8,10-13H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 4-[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]butanenitrile?
4-[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]butanenitrile has a molecular weight of 386.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butanenitrile is sourced from PubChem (CID 164621087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).