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

C8H17N5O — CID 114944580

IUPAC3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCOC(C)(C)CNc1n[nH]c(N)n1
InChIInChI=1S/C8H17N5O/c1-4-14-8(2,3)5-10-7-11-6(9)12-13-7/h4-5H2,1-3H3,(H4,9,10,11,12,13)
InChIKeyLVGBKIUAIQUDRC-UHFFFAOYSA-N
MW199.26 g/mol
LogP0.61
Rot. Bonds5

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

3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 114944580) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID114944580
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCOC(C)(C)CNc1n[nH]c(N)n1
InChIInChI=1S/C8H17N5O/c1-4-14-8(2,3)5-10-7-11-6(9)12-13-7/h4-5H2,1-3H3,(H4,9,10,11,12,13)
InChIKeyLVGBKIUAIQUDRC-UHFFFAOYSA-N
XLogP0.61
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine (CID 114944580) is 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine is CCOC(C)(C)CNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LVGBKIUAIQUDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-4-14-8(2,3)5-10-7-11-6(9)12-13-7/h4-5H2,1-3H3,(H4,9,10,11,12,13).
What are the key properties of 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 199.26 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-ethoxy-2-methylpropyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 114944580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).