3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine

C7H8N6O — CID 18529428

IUPAC3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1N/N=C/c1ccco1
InChIInChI=1S/C7H8N6O/c8-13-5-10-12-7(13)11-9-4-6-2-1-3-14-6/h1-5H,8H2,(H,11,12)/b9-4+
InChIKeyKOGMMUVASPFHGQ-RUDMXATFSA-N
MW192.18 g/mol
LogP0.03
Rot. Bonds3

About 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 18529428) has the molecular formula C7H8N6O and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID18529428
Molecular FormulaC7H8N6O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1N/N=C/c1ccco1
InChIInChI=1S/C7H8N6O/c8-13-5-10-12-7(13)11-9-4-6-2-1-3-14-6/h1-5H,8H2,(H,11,12)/b9-4+
InChIKeyKOGMMUVASPFHGQ-RUDMXATFSA-N
XLogP0.03
TPSA94.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 4770469
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17049328
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
CID 135699173
3-N-(cinnamylideneamino)-1,2,4-triazole-3,4-diamine
CID 4289184
3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 137153076
1,2-bis[(Z)-furan-2-ylmethylideneamino]guanidine
CID 6154529
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049336
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine (CID 18529428) is 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1N/N=C/c1ccco1.
What is the InChIKey of 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is KOGMMUVASPFHGQ-RUDMXATFSA-N. The full InChI is InChI=1S/C7H8N6O/c8-13-5-10-12-7(13)11-9-4-6-2-1-3-14-6/h1-5H,8H2,(H,11,12)/b9-4+.
What are the key properties of 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 192.18 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 18529428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).