3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine

C8H11N6O+ — CID 135699173

IUPAC3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESCc1[nH]nc(N/N=C/c2ccco2)[n+]1N
InChIInChI=1S/C8H10N6O/c1-6-11-13-8(14(6)9)12-10-5-7-3-2-4-15-7/h2-5H,9H2,1H3,(H,12,13)/p+1/b10-5+
InChIKeyAUOBAUTVMOQJMR-BJMVGYQFSA-O
MW207.22 g/mol
LogP-0.24
Rot. Bonds3

About 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine

3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine (PubChem CID 135699173) has the molecular formula C8H11N6O+ and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
PubChem CID135699173
Molecular FormulaC8H11N6O+
Molecular Weight207.22 g/mol
Exact Mass207.10
IUPAC Name3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESCc1[nH]nc(N/N=C/c2ccco2)[n+]1N
InChIInChI=1S/C8H10N6O/c1-6-11-13-8(14(6)9)12-10-5-7-3-2-4-15-7/h2-5H,9H2,1H3,(H,12,13)/p+1/b10-5+
InChIKeyAUOBAUTVMOQJMR-BJMVGYQFSA-O
XLogP-0.24
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The IUPAC name of 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine (CID 135699173) is 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The canonical SMILES for 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine is Cc1[nH]nc(N/N=C/c2ccco2)[n+]1N.
What is the InChIKey of 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The InChIKey is AUOBAUTVMOQJMR-BJMVGYQFSA-O. The full InChI is InChI=1S/C8H10N6O/c1-6-11-13-8(14(6)9)12-10-5-7-3-2-4-15-7/h2-5H,9H2,1H3,(H,12,13)/p+1/b10-5+.
What are the key properties of 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine has a molecular weight of 207.22 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine is sourced from PubChem (CID 135699173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).