[4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite

C19H19ClN6OS — CID 171477245

IUPAC[4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(SCl)cc1
InChIInChI=1S/C19H19ClN6OS/c20-28-16-3-1-14(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
InChIKeySJVCDBDGPJRXRB-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.53
Rot. Bonds2

About [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite

[4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite (PubChem CID 171477245) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
PubChem CID171477245
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name[4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(SCl)cc1
InChIInChI=1S/C19H19ClN6OS/c20-28-16-3-1-14(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
InChIKeySJVCDBDGPJRXRB-UHFFFAOYSA-N
XLogP3.53
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
The IUPAC name of [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite (CID 171477245) is [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite.
What is the SMILES notation for [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
The canonical SMILES for [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite is N#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(SCl)cc1.
What is the InChIKey of [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
The InChIKey is SJVCDBDGPJRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c20-28-16-3-1-14(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 [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
[4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite has a molecular weight of 414.92 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyano-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite is sourced from PubChem (CID 171477245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).