3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine

C10H18N4 — CID 79177963

IUPAC3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1ncn[nH]1
InChIInChI=1S/C10H18N4/c1-4-5-11-9(6-8(2)3)10-12-7-13-14-10/h6-7,9,11H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyGARNKGBZVZTBKT-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.81
Rot. Bonds5

About 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine

3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine (PubChem CID 79177963) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine
PubChem CID79177963
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1ncn[nH]1
InChIInChI=1S/C10H18N4/c1-4-5-11-9(6-8(2)3)10-12-7-13-14-10/h6-7,9,11H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyGARNKGBZVZTBKT-UHFFFAOYSA-N
XLogP1.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine (CID 79177963) is 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine is CCCNC(C=C(C)C)c1ncn[nH]1.
What is the InChIKey of 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
The InChIKey is GARNKGBZVZTBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-4-5-11-9(6-8(2)3)10-12-7-13-14-10/h6-7,9,11H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine has a molecular weight of 194.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine is sourced from PubChem (CID 79177963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).