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

C9H16N4 — CID 79177740

IUPACN-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ncn[nH]1
InChIInChI=1S/C9H16N4/c1-4-10-8(5-7(2)3)9-11-6-12-13-9/h5-6,8,10H,4H2,1-3H3,(H,11,12,13)
InChIKeyPDYRFYSMFJHZQA-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.42
Rot. Bonds4

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

N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine (PubChem CID 79177740) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine
PubChem CID79177740
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ncn[nH]1
InChIInChI=1S/C9H16N4/c1-4-10-8(5-7(2)3)9-11-6-12-13-9/h5-6,8,10H,4H2,1-3H3,(H,11,12,13)
InChIKeyPDYRFYSMFJHZQA-UHFFFAOYSA-N
XLogP1.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.42
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 N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine (CID 79177740) is N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine is CCNC(C=C(C)C)c1ncn[nH]1.
What is the InChIKey of N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
The InChIKey is PDYRFYSMFJHZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-10-8(5-7(2)3)9-11-6-12-13-9/h5-6,8,10H,4H2,1-3H3,(H,11,12,13).
What are the key properties of N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine?
N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine has a molecular weight of 180.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(1H-1,2,4-triazol-5-yl)but-2-en-1-amine is sourced from PubChem (CID 79177740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).