(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine

C10H13N5 — CID 6887199

IUPAC(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine
SMILESCc1nnc(C)n1/N=C/c1cccn1C
InChIInChI=1S/C10H13N5/c1-8-12-13-9(2)15(8)11-7-10-5-4-6-14(10)3/h4-7H,1-3H3/b11-7+
InChIKeyQQHSJAXVSGPZGA-YRNVUSSQSA-N
MW203.25 g/mol
LogP1.12
Rot. Bonds2

About (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine

(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine (PubChem CID 6887199) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine
PubChem CID6887199
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine
SMILESCc1nnc(C)n1/N=C/c1cccn1C
InChIInChI=1S/C10H13N5/c1-8-12-13-9(2)15(8)11-7-10-5-4-6-14(10)3/h4-7H,1-3H3/b11-7+
InChIKeyQQHSJAXVSGPZGA-YRNVUSSQSA-N
XLogP1.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine?
The IUPAC name of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine (CID 6887199) is (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine.
What is the SMILES notation for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine?
The canonical SMILES for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine is Cc1nnc(C)n1/N=C/c1cccn1C.
What is the InChIKey of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine?
The InChIKey is QQHSJAXVSGPZGA-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13N5/c1-8-12-13-9(2)15(8)11-7-10-5-4-6-14(10)3/h4-7H,1-3H3/b11-7+.
What are the key properties of (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine?
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine has a molecular weight of 203.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1-methylpyrrol-2-yl)methanimine is sourced from PubChem (CID 6887199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).