1-but-2-en-2-yl-1,2,4-triazole

C6H9N3 — CID 91340309

IUPAC1-but-2-en-2-yl-1,2,4-triazole
SMILESCC=C(C)n1cncn1
InChIInChI=1S/C6H9N3/c1-3-6(2)9-5-7-4-8-9/h3-5H,1-2H3
InChIKeyDPHIZVGIWOEOAL-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.16
Rot. Bonds1

About 1-but-2-en-2-yl-1,2,4-triazole

1-but-2-en-2-yl-1,2,4-triazole (PubChem CID 91340309) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 1-but-2-en-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-but-2-en-2-yl-1,2,4-triazole
PubChem CID91340309
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name1-but-2-en-2-yl-1,2,4-triazole
SMILESCC=C(C)n1cncn1
InChIInChI=1S/C6H9N3/c1-3-6(2)9-5-7-4-8-9/h3-5H,1-2H3
InChIKeyDPHIZVGIWOEOAL-UHFFFAOYSA-N
XLogP1.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-isopropenyl-1,2,4-tri-azole
CID 21593524
5-Fluoro-1-prop-1-en-2-yl-1,2,4-triazole
CID 177021723
1-[(E)-but-2-enyl]-1,2,4-triazole
CID 12591949
4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium
CID 19365435
1-Pent-1-en-2-yl-1,2,4-triazole
CID 20397459
N,N,5-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-amine
CID 66716527
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255
1-(2-Buten-1-yl)-1H-1,2,4-triazole
CID 78951339
1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
1-But-2-en-2-yltetrazole
CID 123381709
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-1,2,4-triazole?
The IUPAC name of 1-but-2-en-2-yl-1,2,4-triazole (CID 91340309) is 1-but-2-en-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-but-2-en-2-yl-1,2,4-triazole?
The canonical SMILES for 1-but-2-en-2-yl-1,2,4-triazole is CC=C(C)n1cncn1.
What is the InChIKey of 1-but-2-en-2-yl-1,2,4-triazole?
The InChIKey is DPHIZVGIWOEOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-3-6(2)9-5-7-4-8-9/h3-5H,1-2H3.
What are the key properties of 1-but-2-en-2-yl-1,2,4-triazole?
1-but-2-en-2-yl-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-1,2,4-triazole is sourced from PubChem (CID 91340309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).