3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C11H16N6O — CID 13267637

IUPAC3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccco3)CC2)n[nH]1
InChIInChI=1S/C11H16N6O/c12-10-13-11(15-14-10)17-5-3-16(4-6-17)8-9-2-1-7-18-9/h1-2,7H,3-6,8H2,(H3,12,13,14,15)
InChIKeyBJUVFLQIYDOCNY-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.30
Rot. Bonds3

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

3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267637) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267637
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccco3)CC2)n[nH]1
InChIInChI=1S/C11H16N6O/c12-10-13-11(15-14-10)17-5-3-16(4-6-17)8-9-2-1-7-18-9/h1-2,7H,3-6,8H2,(H3,12,13,14,15)
InChIKeyBJUVFLQIYDOCNY-UHFFFAOYSA-N
XLogP0.30
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267637) is 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3ccco3)CC2)n[nH]1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BJUVFLQIYDOCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c12-10-13-11(15-14-10)17-5-3-16(4-6-17)8-9-2-1-7-18-9/h1-2,7H,3-6,8H2,(H3,12,13,14,15).
What are the key properties of 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 248.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).