1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole

C9H12N6 — CID 13133628

IUPAC1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole
SMILESC/C(=C\Cn1cncn1)Cn1cncn1
InChIInChI=1S/C9H12N6/c1-9(4-15-8-11-6-13-15)2-3-14-7-10-5-12-14/h2,5-8H,3-4H2,1H3/b9-2+
InChIKeyBQRJEQICVJYAGG-XNWCZRBMSA-N
MW204.24 g/mol
LogP0.52
Rot. Bonds4

About 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole

1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole (PubChem CID 13133628) has the molecular formula C9H12N6 and a molecular weight of 204.24 g/mol. Its IUPAC name is 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole
PubChem CID13133628
Molecular FormulaC9H12N6
Molecular Weight204.24 g/mol
Exact Mass204.11
IUPAC Name1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole
SMILESC/C(=C\Cn1cncn1)Cn1cncn1
InChIInChI=1S/C9H12N6/c1-9(4-15-8-11-6-13-15)2-3-14-7-10-5-12-14/h2,5-8H,3-4H2,1H3/b9-2+
InChIKeyBQRJEQICVJYAGG-XNWCZRBMSA-N
XLogP0.52
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,2,4-Triazol-1-yl)butyl]-1,2,4-triazole
CID 3746523
1-[1-(1H-1,2,4-Triazol-1-yl)propyl]-1H-1,2,4-triazole
CID 3785566
1-(2-Methylprop-2-enyl)-1,2,4-triazole
CID 13133624
3-(1,2,4-Triazol-1-yl)-2-(1,2,4-triazol-1-yl-methyl)-propene
CID 13295575
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255
1-[2,2-Dimethyl-1-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 162461311
1-[4-Ethyl-1-(1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
CID 173228120
1-[2-Methyl-1-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 3758014
4-Prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium
CID 11143668
Iodopalladium(1+);1-[[3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-yl]methyl]-1,2,4-triazole
CID 11784733
1-(3-Methylbut-2-enyl)-1,2,4-triazole
CID 13133625
1-[(E)-2-methylbut-2-enyl]-1,2,4-triazole
CID 13133627

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole?
The IUPAC name of 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole (CID 13133628) is 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole is C/C(=C\Cn1cncn1)Cn1cncn1.
What is the InChIKey of 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole?
The InChIKey is BQRJEQICVJYAGG-XNWCZRBMSA-N. The full InChI is InChI=1S/C9H12N6/c1-9(4-15-8-11-6-13-15)2-3-14-7-10-5-12-14/h2,5-8H,3-4H2,1H3/b9-2+.
What are the key properties of 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole?
1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole has a molecular weight of 204.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methyl-4-(1,2,4-triazol-1-yl)but-2-enyl]-1,2,4-triazole is sourced from PubChem (CID 13133628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).