(E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine

C13H11N5 — CID 6891089

IUPAC(E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1cccn1-c1ccccc1
InChIInChI=1S/C13H11N5/c1-2-5-12(6-3-1)18-8-4-7-13(18)9-16-17-10-14-15-11-17/h1-11H/b16-9+
InChIKeyWPZGPTBFWCPEAW-CXUHLZMHSA-N
MW237.27 g/mol
LogP1.95
Rot. Bonds3

About (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6891089) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6891089
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name(E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1cccn1-c1ccccc1
InChIInChI=1S/C13H11N5/c1-2-5-12(6-3-1)18-8-4-7-13(18)9-16-17-10-14-15-11-17/h1-11H/b16-9+
InChIKeyWPZGPTBFWCPEAW-CXUHLZMHSA-N
XLogP1.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-({1-[4-(dimethylamino)phenyl]-1H-pyrrol-2-yl}methylene)-4H-1,2,4-triazol-4-amine
CID 6858549
N-(4H-1,2,4-triazol-4-yl)-N-({1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl}methylene)amine
CID 6859150
N-[(1-benzyl-1H-indol-3-yl)methylene]-4H-1,2,4-triazol-4-amine
CID 6858802
(Z)-1-pyridin-3-yl-N-(1,2,4-triazol-4-yl)ethanimine
CID 6081356
1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-1H-tetrazole
CID 795681
N-{(E)-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5349387
N-[(E)-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 6858396
N-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylene}-4H-1,2,4-triazol-4-amine
CID 6858845
N-{(E)-[1-(3-chloro-4-methylphenyl)-1H-pyrrol-2-yl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858884
4-[(1E)-2-(1-methylpyrrol-2-yl)-1-azavinyl]-3,5-dimethyl-1,2,4-triazole
CID 6887199
3-(1-phenylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71307848
N-[(1E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4H-1,2,4-triazol-4-amine
CID 9559317

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6891089) is (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is C(=N/n1cnnc1)\c1cccn1-c1ccccc1.
What is the InChIKey of (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is WPZGPTBFWCPEAW-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H11N5/c1-2-5-12(6-3-1)18-8-4-7-13(18)9-16-17-10-14-15-11-17/h1-11H/b16-9+.
What are the key properties of (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 237.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-phenylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6891089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).