3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

C26H31N5O — CID 45211332

IUPAC3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCC(NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2
InChIInChI=1S/C26H31N5O/c1-21(27-25(32)15-14-23-11-6-3-7-12-23)26-29-28-24-16-18-30(19-20-31(24)26)17-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,27,32)/b13-8+
InChIKeyZVURMIMNMCSOSV-MDWZMJQESA-N
MW429.57 g/mol
LogP3.66
Rot. Bonds8

About 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 45211332) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID45211332
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCC(NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2
InChIInChI=1S/C26H31N5O/c1-21(27-25(32)15-14-23-11-6-3-7-12-23)26-29-28-24-16-18-30(19-20-31(24)26)17-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,27,32)/b13-8+
InChIKeyZVURMIMNMCSOSV-MDWZMJQESA-N
XLogP3.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The IUPAC name of 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 45211332) is 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is CC(NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2.
What is the InChIKey of 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is ZVURMIMNMCSOSV-MDWZMJQESA-N. The full InChI is InChI=1S/C26H31N5O/c1-21(27-25(32)15-14-23-11-6-3-7-12-23)26-29-28-24-16-18-30(19-20-31(24)26)17-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,27,32)/b13-8+.
What are the key properties of 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 429.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 45211332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).