3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C21H25N5 — CID 76862590

IUPAC3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C21H25N5/c22-16-18(21-24-23-20-7-3-1-6-14-26(20)21)15-17-8-10-19(11-9-17)25-12-4-2-5-13-25/h8-11,15H,1-7,12-14H2
InChIKeyVGWLWNUFHJRQTC-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.06
Rot. Bonds3

About 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 76862590) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID76862590
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C21H25N5/c22-16-18(21-24-23-20-7-3-1-6-14-26(20)21)15-17-8-10-19(11-9-17)25-12-4-2-5-13-25/h8-11,15H,1-7,12-14H2
InChIKeyVGWLWNUFHJRQTC-UHFFFAOYSA-N
XLogP4.06
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 76862590) is 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#CC(=Cc1ccc(N2CCCCC2)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is VGWLWNUFHJRQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c22-16-18(21-24-23-20-7-3-1-6-14-26(20)21)15-17-8-10-19(11-9-17)25-12-4-2-5-13-25/h8-11,15H,1-7,12-14H2.
What are the key properties of 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 347.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 76862590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).