2-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile

C19H19ClN6O — CID 166108355

IUPAC2-(3-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)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN6O/c20-16-3-1-2-15(10-16)17(11-21)14-4-6-24(7-5-14)19(27)25-8-9-26-18(12-25)22-13-23-26/h1-3,10,13H,4-9,12H2
InChIKeySSYRITQSVPXROP-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.94
Rot. Bonds1

About 2-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile

2-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108355) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-(3-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-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108355
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name2-(3-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)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN6O/c20-16-3-1-2-15(10-16)17(11-21)14-4-6-24(7-5-14)19(27)25-8-9-26-18(12-25)22-13-23-26/h1-3,10,13H,4-9,12H2
InChIKeySSYRITQSVPXROP-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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Related Compounds

2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 166108276
2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108348
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
CID 171473601
1-[2-[4-[(4-Chlorophenyl)methyl]-4-fluoropiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 137835164
3-[2-(3-chlorophenyl)ethynyl]-N-ethyl-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 139347453
3-[2-(3-chlorophenyl)ethynyl]-N,N-diethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 139347459
[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
CID 139347489
[3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-piperidin-1-ylmethanone
CID 139347495
3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 139347515
3-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N,N-dipropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 153328622
N-[5-[(3-chlorophenyl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 155153161
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-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-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108355) is 2-(3-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-(3-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-(3-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)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is SSYRITQSVPXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-16-3-1-2-15(10-16)17(11-21)14-4-6-24(7-5-14)19(27)25-8-9-26-18(12-25)22-13-23-26/h1-3,10,13H,4-9,12H2.
What are the key properties of 2-(3-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(3-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-(3-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 166108355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).