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

C8H10N6 — CID 102598227

IUPAC4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole
SMILESC(=C/Cn1cnnc1)\Cn1cnnc1
InChIInChI=1S/C8H10N6/c1(3-13-5-9-10-6-13)2-4-14-7-11-12-8-14/h1-2,5-8H,3-4H2/b2-1+
InChIKeyRRXPBLQQPQFXGS-OWOJBTEDSA-N
MW190.21 g/mol
LogP0.13
Rot. Bonds4

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

4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole (PubChem CID 102598227) has the molecular formula C8H10N6 and a molecular weight of 190.21 g/mol. Its IUPAC name is 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole
PubChem CID102598227
Molecular FormulaC8H10N6
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Name4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole
SMILESC(=C/Cn1cnnc1)\Cn1cnnc1
InChIInChI=1S/C8H10N6/c1(3-13-5-9-10-6-13)2-4-14-7-11-12-8-14/h1-2,5-8H,3-4H2/b2-1+
InChIKeyRRXPBLQQPQFXGS-OWOJBTEDSA-N
XLogP0.13
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.13
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

Bqrjeqicvjyagg-xnwczrbmsa-
CID 13133628
4H-1,2,4-Triazole, 4-(2-propenyl)-
CID 10898671
4-But-2-enyl-1,2,4-triazole
CID 54402800
4-Prop-2-enyl-1,2,4-triazol-3-amine
CID 55290036
1,4-Bis(prop-2-enyl)-1,2,4-triazol-4-ium
CID 66809833
1-[1-Ethenyl-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)penta-1,3-dienyl]-4-methyl-1,2,4-triazol-4-ium
CID 123732539
4-Prop-2-enyl-1-[(4-prop-2-enyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium dibromide
CID 11143667
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
4-[(E)-but-2-enyl]-1,2,4-triazole
CID 12888386
4-[(E)-4-(4-amino-1,2,4-triazol-4-ium-1-yl)but-2-enyl]-1,2,4-triazol-4-ium-1-amine
CID 101514436
1-[(Z)-4-(4-amino-1,2,4-triazol-4-ium-1-yl)but-2-enyl]-1,2,4-triazol-4-ium-4-amine
CID 101514440
(E)-4-(1,2,4-triazol-4-yl)but-2-en-1-amine
CID 104462572

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole?
The IUPAC name of 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole (CID 102598227) is 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole?
The canonical SMILES for 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole is C(=C/Cn1cnnc1)\Cn1cnnc1.
What is the InChIKey of 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole?
The InChIKey is RRXPBLQQPQFXGS-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10N6/c1(3-13-5-9-10-6-13)2-4-14-7-11-12-8-14/h1-2,5-8H,3-4H2/b2-1+.
What are the key properties of 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole?
4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole has a molecular weight of 190.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(1,2,4-triazol-4-yl)but-2-enyl]-1,2,4-triazole is sourced from PubChem (CID 102598227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).