1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine

C6H9N7 — CID 62952053

IUPAC1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(-c2ncn[nH]2)n[nH]1
InChIInChI=1S/C6H9N7/c1-3(7)4-10-6(13-12-4)5-8-2-9-11-5/h2-3H,7H2,1H3,(H,8,9,11)(H,10,12,13)
InChIKeyXBJKGJRNROUVBT-UHFFFAOYSA-N
MW179.19 g/mol
LogP-0.39
Rot. Bonds2

About 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine

1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 62952053) has the molecular formula C6H9N7 and a molecular weight of 179.19 g/mol. Its IUPAC name is 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID62952053
Molecular FormulaC6H9N7
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(-c2ncn[nH]2)n[nH]1
InChIInChI=1S/C6H9N7/c1-3(7)4-10-6(13-12-4)5-8-2-9-11-5/h2-3H,7H2,1H3,(H,8,9,11)(H,10,12,13)
InChIKeyXBJKGJRNROUVBT-UHFFFAOYSA-N
XLogP-0.39
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 62952053) is 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine is CC(N)c1nc(-c2ncn[nH]2)n[nH]1.
What is the InChIKey of 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is XBJKGJRNROUVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N7/c1-3(7)4-10-6(13-12-4)5-8-2-9-11-5/h2-3H,7H2,1H3,(H,8,9,11)(H,10,12,13).
What are the key properties of 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 179.19 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 62952053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).