1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine

C8H12N4 — CID 118335663

IUPAC1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine
SMILESC/C=C(/C)n1ncnc1/C=N/C
InChIInChI=1S/C8H12N4/c1-4-7(2)12-8(5-9-3)10-6-11-12/h4-6H,1-3H3/b7-4-,9-5+
InChIKeyQSWXBZXXMUBSNQ-ICDOWURLSA-N
MW164.21 g/mol
LogP1.21
Rot. Bonds2

About 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine

1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine (PubChem CID 118335663) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine
PubChem CID118335663
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine
SMILESC/C=C(/C)n1ncnc1/C=N/C
InChIInChI=1S/C8H12N4/c1-4-7(2)12-8(5-9-3)10-6-11-12/h4-6H,1-3H3/b7-4-,9-5+
InChIKeyQSWXBZXXMUBSNQ-ICDOWURLSA-N
XLogP1.21
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine?
The IUPAC name of 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine (CID 118335663) is 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine?
The canonical SMILES for 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine is C/C=C(/C)n1ncnc1/C=N/C.
What is the InChIKey of 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine?
The InChIKey is QSWXBZXXMUBSNQ-ICDOWURLSA-N. The full InChI is InChI=1S/C8H12N4/c1-4-7(2)12-8(5-9-3)10-6-11-12/h4-6H,1-3H3/b7-4-,9-5+.
What are the key properties of 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine?
1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine has a molecular weight of 164.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylmethanimine is sourced from PubChem (CID 118335663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).