2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile

C19H19ClN6O — CID 166108418

IUPAC2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN6O/c20-16-3-1-14(2-4-16)17(11-21)15-5-7-24(8-6-15)19(27)25-9-10-26-18(12-25)22-13-23-26/h1-4,13H,5-10,12H2
InChIKeyYTJMKJIILFBOOM-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.94
Rot. Bonds1

About 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile

2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108418) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108418
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN6O/c20-16-3-1-14(2-4-16)17(11-21)15-5-7-24(8-6-15)19(27)25-9-10-26-18(12-25)22-13-23-26/h1-4,13H,5-10,12H2
InChIKeyYTJMKJIILFBOOM-UHFFFAOYSA-N
XLogP2.94
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108418) is 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is YTJMKJIILFBOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-16-3-1-14(2-4-16)17(11-21)15-5-7-24(8-6-15)19(27)25-9-10-26-18(12-25)22-13-23-26/h1-4,13H,5-10,12H2.
What are the key properties of 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 382.86 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).