(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine

C8H14N4 — CID 66044432

IUPAC(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine
SMILESCc1nc(C)n(C/C=C/CN)n1
InChIInChI=1S/C8H14N4/c1-7-10-8(2)12(11-7)6-4-3-5-9/h3-4H,5-6,9H2,1-2H3/b4-3+
InChIKeyZVTNFBAMJNKXIV-ONEGZZNKSA-N
MW166.23 g/mol
LogP0.41
Rot. Bonds3

About (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine

(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine (PubChem CID 66044432) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine
PubChem CID66044432
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine
SMILESCc1nc(C)n(C/C=C/CN)n1
InChIInChI=1S/C8H14N4/c1-7-10-8(2)12(11-7)6-4-3-5-9/h3-4H,5-6,9H2,1-2H3/b4-3+
InChIKeyZVTNFBAMJNKXIV-ONEGZZNKSA-N
XLogP0.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
The IUPAC name of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine (CID 66044432) is (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
The canonical SMILES for (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine is Cc1nc(C)n(C/C=C/CN)n1.
What is the InChIKey of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
The InChIKey is ZVTNFBAMJNKXIV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14N4/c1-7-10-8(2)12(11-7)6-4-3-5-9/h3-4H,5-6,9H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine?
(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine has a molecular weight of 166.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-en-1-amine is sourced from PubChem (CID 66044432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).