2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine

C8H13N7 — CID 50987387

IUPAC2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
SMILESc1ncn(CCNCCn2cncn2)n1
InChIInChI=1S/C8H13N7/c1(3-14-7-10-5-12-14)9-2-4-15-8-11-6-13-15/h5-9H,1-4H2
InChIKeyOHXUXLWPMWKQEK-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.84
Rot. Bonds6

About 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine

2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine (PubChem CID 50987387) has the molecular formula C8H13N7 and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
PubChem CID50987387
Molecular FormulaC8H13N7
Molecular Weight207.24 g/mol
Exact Mass207.12
IUPAC Name2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
SMILESc1ncn(CCNCCn2cncn2)n1
InChIInChI=1S/C8H13N7/c1(3-14-7-10-5-12-14)9-2-4-15-8-11-6-13-15/h5-9H,1-4H2
InChIKeyOHXUXLWPMWKQEK-UHFFFAOYSA-N
XLogP-0.84
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine (CID 50987387) is 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine is c1ncn(CCNCCn2cncn2)n1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
The InChIKey is OHXUXLWPMWKQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7/c1(3-14-7-10-5-12-14)9-2-4-15-8-11-6-13-15/h5-9H,1-4H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine has a molecular weight of 207.24 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine is sourced from PubChem (CID 50987387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).