1-(3-methylbut-1-en-2-yl)-1,2,4-triazole

C7H11N3 — CID 170572005

IUPAC1-(3-methylbut-1-en-2-yl)-1,2,4-triazole
SMILESC=C(C(C)C)n1cncn1
InChIInChI=1S/C7H11N3/c1-6(2)7(3)10-5-8-4-9-10/h4-6H,3H2,1-2H3
InChIKeyICLFGQXQTOAQIH-UHFFFAOYSA-N
MW137.19 g/mol
LogP1.40
Rot. Bonds2

About 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole

1-(3-methylbut-1-en-2-yl)-1,2,4-triazole (PubChem CID 170572005) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methylbut-1-en-2-yl)-1,2,4-triazole
PubChem CID170572005
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name1-(3-methylbut-1-en-2-yl)-1,2,4-triazole
SMILESC=C(C(C)C)n1cncn1
InChIInChI=1S/C7H11N3/c1-6(2)7(3)10-5-8-4-9-10/h4-6H,3H2,1-2H3
InChIKeyICLFGQXQTOAQIH-UHFFFAOYSA-N
XLogP1.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole (CID 170572005) is 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole is C=C(C(C)C)n1cncn1.
What is the InChIKey of 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
The InChIKey is ICLFGQXQTOAQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-6(2)7(3)10-5-8-4-9-10/h4-6H,3H2,1-2H3.
What are the key properties of 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole?
1-(3-methylbut-1-en-2-yl)-1,2,4-triazole has a molecular weight of 137.19 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-1-en-2-yl)-1,2,4-triazole is sourced from PubChem (CID 170572005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).