(E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine

C12H10N6 — CID 135457579

IUPAC(E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C12H10N6/c1-2-4-10(5-3-1)12-11(6-13-17-12)7-16-18-8-14-15-9-18/h1-9H,(H,13,17)/b16-7+
InChIKeyMUFXAYRAYZOJIE-FRKPEAEDSA-N
MW238.25 g/mol
LogP1.55
Rot. Bonds3

About (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 135457579) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID135457579
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name(E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C12H10N6/c1-2-4-10(5-3-1)12-11(6-13-17-12)7-16-18-8-14-15-9-18/h1-9H,(H,13,17)/b16-7+
InChIKeyMUFXAYRAYZOJIE-FRKPEAEDSA-N
XLogP1.55
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole
CID 2764812
5-[4-(1H-pyrazol-5-yl)phenyl]-2H-tetrazole
CID 141379105
2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 46988074
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 46999657
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 50964563
1-[(1-Methyl-5-phenyl-pyrazol-4-yl)-phenyl-methyl]-1,2,4-triazole
CID 10615256
3-(4-ethyl-4H-1,2,4-triazol-3-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine
CID 53192661
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 45886999
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 46987736
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 46993791
5-ethyl-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1H-1,2,4-triazole
CID 121507315
1-ethyl-3-methyl-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazole
CID 121507578

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 135457579) is (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine is C(=N/n1cnnc1)\c1cn[nH]c1-c1ccccc1.
What is the InChIKey of (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MUFXAYRAYZOJIE-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H10N6/c1-2-4-10(5-3-1)12-11(6-13-17-12)7-16-18-8-14-15-9-18/h1-9H,(H,13,17)/b16-7+.
What are the key properties of (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 238.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-phenyl-1H-pyrazol-4-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 135457579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).