3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile

C21H18ClN7 — CID 71167352

IUPAC3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3ncnc32)cc1
InChIInChI=1S/C21H18ClN7/c1-2-28(13-5-12-23)16-10-8-15(9-11-16)26-20-19(17-6-3-4-7-18(17)22)27-29-21(20)24-14-25-29/h3-4,6-11,14H,2,5,13H2,1H3/b26-20-
InChIKeyWYNSSUUBOHHHEP-QOMWVZHYSA-N
MW403.88 g/mol
LogP4.06
Rot. Bonds6

About 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile

3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile (PubChem CID 71167352) has the molecular formula C21H18ClN7 and a molecular weight of 403.88 g/mol. Its IUPAC name is 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile
PubChem CID71167352
Molecular FormulaC21H18ClN7
Molecular Weight403.88 g/mol
Exact Mass403.13
IUPAC Name3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3ncnc32)cc1
InChIInChI=1S/C21H18ClN7/c1-2-28(13-5-12-23)16-10-8-15(9-11-16)26-20-19(17-6-3-4-7-18(17)22)27-29-21(20)24-14-25-29/h3-4,6-11,14H,2,5,13H2,1H3/b26-20-
InChIKeyWYNSSUUBOHHHEP-QOMWVZHYSA-N
XLogP4.06
TPSA82.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile?
The IUPAC name of 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile (CID 71167352) is 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile?
The canonical SMILES for 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile is CCN(CCC#N)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3ncnc32)cc1.
What is the InChIKey of 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile?
The InChIKey is WYNSSUUBOHHHEP-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H18ClN7/c1-2-28(13-5-12-23)16-10-8-15(9-11-16)26-20-19(17-6-3-4-7-18(17)22)27-29-21(20)24-14-25-29/h3-4,6-11,14H,2,5,13H2,1H3/b26-20-.
What are the key properties of 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile?
3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile has a molecular weight of 403.88 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-ethylanilino]propanenitrile is sourced from PubChem (CID 71167352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).