(E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C12H12N4OS — CID 5341486

IUPAC(E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1ccc(OC2CSC2)cc1
InChIInChI=1S/C12H12N4OS/c1-3-11(17-12-6-18-7-12)4-2-10(1)5-15-16-8-13-14-9-16/h1-5,8-9,12H,6-7H2/b15-5+
InChIKeyFIRBEVSFGMPLHQ-PJQLUOCWSA-N
MW260.32 g/mol
LogP1.65
Rot. Bonds4

About (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5341486) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5341486
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name(E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1ccc(OC2CSC2)cc1
InChIInChI=1S/C12H12N4OS/c1-3-11(17-12-6-18-7-12)4-2-10(1)5-15-16-8-13-14-9-16/h1-5,8-9,12H,6-7H2/b15-5+
InChIKeyFIRBEVSFGMPLHQ-PJQLUOCWSA-N
XLogP1.65
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 621309
1-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349808
(NE)-N-[(4-Ethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858418
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858836
N-[(E)-(4-methoxyphenyl)methylidene]-3-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 6869610
N-[(E)-(4-methoxyphenyl)methylidene]-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 6882260
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
4H-1,2,4-Triazol-4-amine, N-[(2-methoxyphenyl)methylene]-
CID 5337603
N-{(E)-[4-(benzyloxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5334893
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880
N-[(E)-(3-phenoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858991
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5341486) is (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is C(=N/n1cnnc1)\c1ccc(OC2CSC2)cc1.
What is the InChIKey of (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is FIRBEVSFGMPLHQ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-3-11(17-12-6-18-7-12)4-2-10(1)5-15-16-8-13-14-9-16/h1-5,8-9,12H,6-7H2/b15-5+.
What are the key properties of (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 260.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(thietan-3-yloxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5341486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).