3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole

C10H15N3 — CID 134301728

IUPAC3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole
SMILESC=CC(=C)c1nc(CCC)n(C)n1
InChIInChI=1S/C10H15N3/c1-5-7-9-11-10(8(3)6-2)12-13(9)4/h6H,2-3,5,7H2,1,4H3
InChIKeyPLLDUBDZDBBHFK-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.97
Rot. Bonds4

About 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole

3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole (PubChem CID 134301728) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole
PubChem CID134301728
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole
SMILESC=CC(=C)c1nc(CCC)n(C)n1
InChIInChI=1S/C10H15N3/c1-5-7-9-11-10(8(3)6-2)12-13(9)4/h6H,2-3,5,7H2,1,4H3
InChIKeyPLLDUBDZDBBHFK-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole (CID 134301728) is 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole is C=CC(=C)c1nc(CCC)n(C)n1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole?
The InChIKey is PLLDUBDZDBBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-5-7-9-11-10(8(3)6-2)12-13(9)4/h6H,2-3,5,7H2,1,4H3.
What are the key properties of 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole?
3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole has a molecular weight of 177.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 134301728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).