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

C16H18ClN7O3 — CID 73449165

IUPAC3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NNc2nnc(C)n2N)o1.Cl
InChIInChI=1S/C16H17N7O3.ClH/c1-9-7-14(23(24)25)10(2)6-13(9)15-5-4-12(26-15)8-18-20-16-21-19-11(3)22(16)17;/h4-8H,17H2,1-3H3,(H,20,21);1H
InChIKeyXBGXYFWYVVISQN-UHFFFAOYSA-N
MW391.82 g/mol
LogP2.95
Rot. Bonds5

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

3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 73449165) has the molecular formula C16H18ClN7O3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID73449165
Molecular FormulaC16H18ClN7O3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Name3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NNc2nnc(C)n2N)o1.Cl
InChIInChI=1S/C16H17N7O3.ClH/c1-9-7-14(23(24)25)10(2)6-13(9)15-5-4-12(26-15)8-18-20-16-21-19-11(3)22(16)17;/h4-8H,17H2,1-3H3,(H,20,21);1H
InChIKeyXBGXYFWYVVISQN-UHFFFAOYSA-N
XLogP2.95
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.95
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

2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3122084
3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962126
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 2244492
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine
CID 3098686
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 50885633
5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6106054
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853

Frequently Asked Questions

What is the IUPAC name of 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 73449165) is 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NNc2nnc(C)n2N)o1.Cl.
What is the InChIKey of 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is XBGXYFWYVVISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3.ClH/c1-9-7-14(23(24)25)10(2)6-13(9)15-5-4-12(26-15)8-18-20-16-21-19-11(3)22(16)17;/h4-8H,17H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 391.82 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 73449165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).