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

C13H11N7O3 — CID 3541000

IUPAC3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H11N7O3/c14-19-8-16-18-13(19)17-15-7-9-5-6-12(23-9)10-3-1-2-4-11(10)20(21)22/h1-8H,14H2,(H,17,18)
InChIKeyRCKZQUMRCGOJOE-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.61
Rot. Bonds5

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

3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 3541000) has the molecular formula C13H11N7O3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID3541000
Molecular FormulaC13H11N7O3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H11N7O3/c14-19-8-16-18-13(19)17-15-7-9-5-6-12(23-9)10-3-1-2-4-11(10)20(21)22/h1-8H,14H2,(H,17,18)
InChIKeyRCKZQUMRCGOJOE-UHFFFAOYSA-N
XLogP1.61
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 3331833
3-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6142995
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 4271581
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 4770469
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
CID 54586724
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428

Frequently Asked Questions

What is the IUPAC name of 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine (CID 3541000) is 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is RCKZQUMRCGOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O3/c14-19-8-16-18-13(19)17-15-7-9-5-6-12(23-9)10-3-1-2-4-11(10)20(21)22/h1-8H,14H2,(H,17,18).
What are the key properties of 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 313.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3541000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).