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

C16H16F3N7O3S — CID 71834116

IUPACN-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
SMILESCCCCSc1nnc(C(F)(F)F)n1N=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C16H16F3N7O3S/c1-2-3-6-30-15-23-22-14(16(17,18)19)25(15)21-8-12-4-5-13(29-12)10-24-9-11(7-20-24)26(27)28/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyNEGGTRIEPGKASJ-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.82
Rot. Bonds9

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

N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine (PubChem CID 71834116) has the molecular formula C16H16F3N7O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound NameN-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
PubChem CID71834116
Molecular FormulaC16H16F3N7O3S
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC NameN-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
SMILESCCCCSc1nnc(C(F)(F)F)n1N=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C16H16F3N7O3S/c1-2-3-6-30-15-23-22-14(16(17,18)19)25(15)21-8-12-4-5-13(29-12)10-24-9-11(7-20-24)26(27)28/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyNEGGTRIEPGKASJ-UHFFFAOYSA-N
XLogP3.82
TPSA117.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(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
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
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
(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
(Z)-N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 51599745
4-Ethyl-3-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 56252711

Frequently Asked Questions

What is the IUPAC name of N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The IUPAC name of N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine (CID 71834116) is N-[3-butylsulfanyl-5-(trifluoromethyl)-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-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The canonical SMILES for N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine is CCCCSc1nnc(C(F)(F)F)n1N=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
The InChIKey is NEGGTRIEPGKASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O3S/c1-2-3-6-30-15-23-22-14(16(17,18)19)25(15)21-8-12-4-5-13(29-12)10-24-9-11(7-20-24)26(27)28/h4-5,7-9H,2-3,6,10H2,1H3.
What are the key properties of N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine?
N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine has a molecular weight of 443.41 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 71834116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).