3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C8H11N5O — CID 66277131

IUPAC3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(Cc1ccoc1)c1n[nH]c(N)n1
InChIInChI=1S/C8H11N5O/c1-13(4-6-2-3-14-5-6)8-10-7(9)11-12-8/h2-3,5H,4H2,1H3,(H3,9,10,11,12)
InChIKeyZBRBDCZEIXTODZ-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.62
Rot. Bonds3

About 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277131) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277131
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(Cc1ccoc1)c1n[nH]c(N)n1
InChIInChI=1S/C8H11N5O/c1-13(4-6-2-3-14-5-6)8-10-7(9)11-12-8/h2-3,5H,4H2,1H3,(H3,9,10,11,12)
InChIKeyZBRBDCZEIXTODZ-UHFFFAOYSA-N
XLogP0.62
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 66277131) is 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CN(Cc1ccoc1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZBRBDCZEIXTODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-13(4-6-2-3-14-5-6)8-10-7(9)11-12-8/h2-3,5H,4H2,1H3,(H3,9,10,11,12).
What are the key properties of 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 193.21 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(furan-3-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).