5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H19N5O — CID 91548223

IUPAC5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC/C=C\C(CC)=N\Cc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C18H19N5O/c1-3-8-14(4-2)19-12-15-11-16(24)23-18(20-15)21-17(22-23)13-9-6-5-7-10-13/h3,5-11H,4,12H2,1-2H3,(H,20,21,22)/b8-3-,19-14+
InChIKeyXYXYFGJXJBQSMK-IALMSTKYSA-N
MW321.38 g/mol
LogP3.01
Rot. Bonds5

About 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91548223) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91548223
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC/C=C\C(CC)=N\Cc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C18H19N5O/c1-3-8-14(4-2)19-12-15-11-16(24)23-18(20-15)21-17(22-23)13-9-6-5-7-10-13/h3,5-11H,4,12H2,1-2H3,(H,20,21,22)/b8-3-,19-14+
InChIKeyXYXYFGJXJBQSMK-IALMSTKYSA-N
XLogP3.01
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91548223) is 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C/C=C\C(CC)=N\Cc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XYXYFGJXJBQSMK-IALMSTKYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-8-14(4-2)19-12-15-11-16(24)23-18(20-15)21-17(22-23)13-9-6-5-7-10-13/h3,5-11H,4,12H2,1-2H3,(H,20,21,22)/b8-3-,19-14+.
What are the key properties of 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 321.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(Z)-hex-4-en-3-ylidene]amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91548223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).