3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine

C8H11N5O — CID 66274713

IUPAC3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCc2ccco2)n[nH]1
InChIInChI=1S/C8H11N5O/c9-7-11-8(13-12-7)10-4-3-6-2-1-5-14-6/h1-2,5H,3-4H2,(H4,9,10,11,12,13)
InChIKeyJCGKDDAQTKDIPZ-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.63
Rot. Bonds4

About 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66274713) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66274713
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCc2ccco2)n[nH]1
InChIInChI=1S/C8H11N5O/c9-7-11-8(13-12-7)10-4-3-6-2-1-5-14-6/h1-2,5H,3-4H2,(H4,9,10,11,12,13)
InChIKeyJCGKDDAQTKDIPZ-UHFFFAOYSA-N
XLogP0.63
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine (CID 66274713) is 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCc2ccco2)n[nH]1.
What is the InChIKey of 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JCGKDDAQTKDIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c9-7-11-8(13-12-7)10-4-3-6-2-1-5-14-6/h1-2,5H,3-4H2,(H4,9,10,11,12,13).
What are the key properties of 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 193.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66274713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).