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

C8H17N5O — CID 66274500

IUPAC3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCOCCNc1n[nH]c(N)n1
InChIInChI=1S/C8H17N5O/c1-2-3-5-14-6-4-10-8-11-7(9)12-13-8/h2-6H2,1H3,(H4,9,10,11,12,13)
InChIKeyGXVGWSSTSSHMEH-UHFFFAOYSA-N
MW199.26 g/mol
LogP0.62
Rot. Bonds7

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

3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66274500) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66274500
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCOCCNc1n[nH]c(N)n1
InChIInChI=1S/C8H17N5O/c1-2-3-5-14-6-4-10-8-11-7(9)12-13-8/h2-6H2,1H3,(H4,9,10,11,12,13)
InChIKeyGXVGWSSTSSHMEH-UHFFFAOYSA-N
XLogP0.62
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66274500) is 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine is CCCCOCCNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GXVGWSSTSSHMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-2-3-5-14-6-4-10-8-11-7(9)12-13-8/h2-6H2,1H3,(H4,9,10,11,12,13).
What are the key properties of 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 199.26 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-butoxyethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66274500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).