3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine

C8H15N5O — CID 106411424

IUPAC3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESC=CCCOCCNc1n[nH]c(N)n1
InChIInChI=1S/C8H15N5O/c1-2-3-5-14-6-4-10-8-11-7(9)12-13-8/h2H,1,3-6H2,(H4,9,10,11,12,13)
InChIKeyMRYZQBCAEPADRN-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.39
Rot. Bonds7

About 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 106411424) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID106411424
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESC=CCCOCCNc1n[nH]c(N)n1
InChIInChI=1S/C8H15N5O/c1-2-3-5-14-6-4-10-8-11-7(9)12-13-8/h2H,1,3-6H2,(H4,9,10,11,12,13)
InChIKeyMRYZQBCAEPADRN-UHFFFAOYSA-N
XLogP0.39
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine (CID 106411424) is 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine is C=CCCOCCNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MRYZQBCAEPADRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-2-3-5-14-6-4-10-8-11-7(9)12-13-8/h2H,1,3-6H2,(H4,9,10,11,12,13).
What are the key properties of 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 197.24 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 106411424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).