1-buta-1,2-dienyl-4-ethyltriazole

C8H11N3 — CID 58559423

IUPAC1-buta-1,2-dienyl-4-ethyltriazole
SMILESCC=C=Cn1cc(CC)nn1
InChIInChI=1S/C8H11N3/c1-3-5-6-11-7-8(4-2)9-10-11/h3,6-7H,4H2,1-2H3
InChIKeyYHOBFCRCJKEGPN-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.49
Rot. Bonds2

About 1-buta-1,2-dienyl-4-ethyltriazole

1-buta-1,2-dienyl-4-ethyltriazole (PubChem CID 58559423) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-buta-1,2-dienyl-4-ethyltriazole.

Molecular Properties

Compound Name1-buta-1,2-dienyl-4-ethyltriazole
PubChem CID58559423
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-buta-1,2-dienyl-4-ethyltriazole
SMILESCC=C=Cn1cc(CC)nn1
InChIInChI=1S/C8H11N3/c1-3-5-6-11-7-8(4-2)9-10-11/h3,6-7H,4H2,1-2H3
InChIKeyYHOBFCRCJKEGPN-UHFFFAOYSA-N
XLogP1.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,2-dienyl-4-ethyltriazole?
The IUPAC name of 1-buta-1,2-dienyl-4-ethyltriazole (CID 58559423) is 1-buta-1,2-dienyl-4-ethyltriazole.
What is the SMILES notation for 1-buta-1,2-dienyl-4-ethyltriazole?
The canonical SMILES for 1-buta-1,2-dienyl-4-ethyltriazole is CC=C=Cn1cc(CC)nn1.
What is the InChIKey of 1-buta-1,2-dienyl-4-ethyltriazole?
The InChIKey is YHOBFCRCJKEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-5-6-11-7-8(4-2)9-10-11/h3,6-7H,4H2,1-2H3.
What are the key properties of 1-buta-1,2-dienyl-4-ethyltriazole?
1-buta-1,2-dienyl-4-ethyltriazole has a molecular weight of 149.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,2-dienyl-4-ethyltriazole is sourced from PubChem (CID 58559423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).