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

C6H9N7 — CID 169210038

IUPAC5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCc2ncn[nH]2)n1
InChIInChI=1S/C6H9N7/c7-6-10-5(12-13-6)2-1-4-8-3-9-11-4/h3H,1-2H2,(H,8,9,11)(H3,7,10,12,13)
InChIKeyXSSLADGZOKNJLN-UHFFFAOYSA-N
MW179.19 g/mol
LogP-0.71
Rot. Bonds3

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

5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine (PubChem CID 169210038) has the molecular formula C6H9N7 and a molecular weight of 179.19 g/mol. Its IUPAC name is 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine
PubChem CID169210038
Molecular FormulaC6H9N7
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCc2ncn[nH]2)n1
InChIInChI=1S/C6H9N7/c7-6-10-5(12-13-6)2-1-4-8-3-9-11-4/h3H,1-2H2,(H,8,9,11)(H3,7,10,12,13)
InChIKeyXSSLADGZOKNJLN-UHFFFAOYSA-N
XLogP-0.71
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine (CID 169210038) is 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CCc2ncn[nH]2)n1.
What is the InChIKey of 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XSSLADGZOKNJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N7/c7-6-10-5(12-13-6)2-1-4-8-3-9-11-4/h3H,1-2H2,(H,8,9,11)(H3,7,10,12,13).
What are the key properties of 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine?
5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 179.19 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 169210038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).