N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine

C13H11F2N7O3S — CID 4775520

IUPACN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H11F2N7O3S/c1-26-13-19-18-12(11(14)15)21(13)17-5-9-2-3-10(25-9)7-20-6-8(4-16-20)22(23)24/h2-6,11H,7H2,1H3
InChIKeySMOJMOUDZYJHOR-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.57
Rot. Bonds7

About N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine

N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine (PubChem CID 4775520) has the molecular formula C13H11F2N7O3S and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
PubChem CID4775520
Molecular FormulaC13H11F2N7O3S
Molecular Weight383.34 g/mol
Exact Mass383.06
IUPAC NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H11F2N7O3S/c1-26-13-19-18-12(11(14)15)21(13)17-5-9-2-3-10(25-9)7-20-6-8(4-16-20)22(23)24/h2-6,11H,7H2,1H3
InChIKeySMOJMOUDZYJHOR-UHFFFAOYSA-N
XLogP2.57
TPSA117.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

N-[3-(Butylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-YL]-N-((E)-1-{5-[(4-nitro-1H-pyrazol-1-YL)methyl]-2-furyl}methylidene)amine
CID 19589260
1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 4775397
3-(difluoromethyl)-4-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775613
4-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4775675
(Z)-1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6211267
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 6211295
3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211319
4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211335
N-[(E)-{5-[(4-bromo-3-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-3-(difluoromethyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 9683919
3-(difluoromethyl)-5-(methylsulfanyl)-N-[(E)-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 9683926
5-(Difluoromethyl)-4-[((E)-1-{5-[(4-nitro-1H-pyrazol-1-YL)methyl]-2-furyl}methylidene)amino]-4H-1,2,4-triazol-3-ylhydrosulfide
CID 19580879
4-{[(E)-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]amino}-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 19580898

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine (CID 4775520) is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine.
What is the SMILES notation for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The canonical SMILES for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine is CSc1nnc(C(F)F)n1N=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The InChIKey is SMOJMOUDZYJHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N7O3S/c1-26-13-19-18-12(11(14)15)21(13)17-5-9-2-3-10(25-9)7-20-6-8(4-16-20)22(23)24/h2-6,11H,7H2,1H3.
What are the key properties of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine has a molecular weight of 383.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 4775520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).