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

C14H13F2N7O3S — CID 51570705

IUPAC(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
SMILESCCSc1nnc(C(F)F)n1/N=C\c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C14H13F2N7O3S/c1-2-27-14-20-19-13(12(15)16)22(14)18-6-10-3-4-11(26-10)8-21-7-9(5-17-21)23(24)25/h3-7,12H,2,8H2,1H3/b18-6-
InChIKeyZIJWPHPJBPGMMX-FXBPXSCXSA-N
MW397.37 g/mol
LogP2.96
Rot. Bonds8

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

(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine (PubChem CID 51570705) has the molecular formula C14H13F2N7O3S and a molecular weight of 397.37 g/mol. Its IUPAC name is (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
PubChem CID51570705
Molecular FormulaC14H13F2N7O3S
Molecular Weight397.37 g/mol
Exact Mass397.08
IUPAC Name(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
SMILESCCSc1nnc(C(F)F)n1/N=C\c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C14H13F2N7O3S/c1-2-27-14-20-19-13(12(15)16)22(14)18-6-10-3-4-11(26-10)8-21-7-9(5-17-21)23(24)25/h3-7,12H,2,8H2,1H3/b18-6-
InChIKeyZIJWPHPJBPGMMX-FXBPXSCXSA-N
XLogP2.96
TPSA117.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.96
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
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 4775520
3-(difluoromethyl)-4-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775613
(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
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
1-[[4-(4-Fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 10694589
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
3-(difluoromethyl)-5-(ethylsulfanyl)-N-[(E)-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 19588931

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The IUPAC name of (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine (CID 51570705) is (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine.
What is the SMILES notation for (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The canonical SMILES for (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine is CCSc1nnc(C(F)F)n1/N=C\c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The InChIKey is ZIJWPHPJBPGMMX-FXBPXSCXSA-N. The full InChI is InChI=1S/C14H13F2N7O3S/c1-2-27-14-20-19-13(12(15)16)22(14)18-6-10-3-4-11(26-10)8-21-7-9(5-17-21)23(24)25/h3-7,12H,2,8H2,1H3/b18-6-.
What are the key properties of (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine has a molecular weight of 397.37 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 51570705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).