1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile

C7H11N5O — CID 103482347

IUPAC1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCOCCN)n1
InChIInChI=1S/C7H11N5O/c8-1-3-13-4-2-12-6-10-7(5-9)11-12/h6H,1-4,8H2
InChIKeyNWGNQJAHIJPTTE-UHFFFAOYSA-N
MW181.20 g/mol
LogP-0.87
Rot. Bonds5

About 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 103482347) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID103482347
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCOCCN)n1
InChIInChI=1S/C7H11N5O/c8-1-3-13-4-2-12-6-10-7(5-9)11-12/h6H,1-4,8H2
InChIKeyNWGNQJAHIJPTTE-UHFFFAOYSA-N
XLogP-0.87
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile (CID 103482347) is 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCOCCN)n1.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is NWGNQJAHIJPTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c8-1-3-13-4-2-12-6-10-7(5-9)11-12/h6H,1-4,8H2.
What are the key properties of 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 181.20 g/mol, XLogP of -0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 103482347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).