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

C8H9N5 — CID 6858429

IUPAC(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCn1cccc1/C=N/n1cnnc1
InChIInChI=1S/C8H9N5/c1-12-4-2-3-8(12)5-11-13-6-9-10-7-13/h2-7H,1H3/b11-5+
InChIKeyMTHLGJBUOHJHKG-VZUCSPMQSA-N
MW175.19 g/mol
LogP0.50
Rot. Bonds2

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

(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858429) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858429
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC Name(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCn1cccc1/C=N/n1cnnc1
InChIInChI=1S/C8H9N5/c1-12-4-2-3-8(12)5-11-13-6-9-10-7-13/h2-7H,1H3/b11-5+
InChIKeyMTHLGJBUOHJHKG-VZUCSPMQSA-N
XLogP0.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.50
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
1-ethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-1H-tetrazol-5-amine
CID 667169
5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
CID 2104084
(E)-N-(pyridin-3-ylmethylene)-4H-1,2,4-triazol-4-amine
CID 6858569
N-[(E)-(1-phenyl-1H-pyrrol-2-yl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6891089
(Z)-1-pyridin-3-yl-N-(1,2,4-triazol-4-yl)ethanimine
CID 6081356
N-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylene}-4H-1,2,4-triazol-4-amine
CID 6858845
4-[(1E)-2-(1-methylpyrrol-2-yl)-1-azavinyl]-3,5-dimethyl-1,2,4-triazole
CID 6887199
N-{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylene}-4H-1,2,4-triazol-4-amine
CID 6858852
N-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylene}-4H-1,2,4-triazol-4-amine
CID 5347203
1H-1,2,4-Triazole, 3-(2-pyridylmethylene)amino-
CID 9578533

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858429) is (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is Cn1cccc1/C=N/n1cnnc1.
What is the InChIKey of (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MTHLGJBUOHJHKG-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H9N5/c1-12-4-2-3-8(12)5-11-13-6-9-10-7-13/h2-7H,1H3/b11-5+.
What are the key properties of (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 175.19 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).