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

C8H14N4 — CID 163219376

IUPAC(E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine
SMILESCC/C(N)=C\c1nnc(C)n1C
InChIInChI=1S/C8H14N4/c1-4-7(9)5-8-11-10-6(2)12(8)3/h5H,4,9H2,1-3H3/b7-5+
InChIKeyKMOIPOBHZXAGBZ-FNORWQNLSA-N
MW166.23 g/mol
LogP0.83
Rot. Bonds2

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

(E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine (PubChem CID 163219376) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine.

Molecular Properties

Compound Name(E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine
PubChem CID163219376
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name(E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine
SMILESCC/C(N)=C\c1nnc(C)n1C
InChIInChI=1S/C8H14N4/c1-4-7(9)5-8-11-10-6(2)12(8)3/h5H,4,9H2,1-3H3/b7-5+
InChIKeyKMOIPOBHZXAGBZ-FNORWQNLSA-N
XLogP0.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene
CID 142140843
(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane
CID 144691487
4,12-Dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 146174440
(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine
CID 155049487
ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
CID 162735800
ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
CID 162736478
4-but-1-en-2-yl-3-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 170080632
3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole
CID 142140844
(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine
CID 144691488
(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
CID 162735801

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine?
The IUPAC name of (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine (CID 163219376) is (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine.
What is the SMILES notation for (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine?
The canonical SMILES for (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine is CC/C(N)=C\c1nnc(C)n1C.
What is the InChIKey of (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine?
The InChIKey is KMOIPOBHZXAGBZ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14N4/c1-4-7(9)5-8-11-10-6(2)12(8)3/h5H,4,9H2,1-3H3/b7-5+.
What are the key properties of (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine?
(E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine has a molecular weight of 166.23 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine is sourced from PubChem (CID 163219376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).