(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

C13H8FN5O3 — CID 6058525

IUPAC(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1F
InChIInChI=1S/C13H8FN5O3/c14-11-3-1-9(5-12(11)19(20)21)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6-
InChIKeySQAKBBAYYBBFTN-FMQZQXMHSA-N
MW301.24 g/mol
LogP2.47
Rot. Bonds4

About (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6058525) has the molecular formula C13H8FN5O3 and a molecular weight of 301.24 g/mol. Its IUPAC name is (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6058525
Molecular FormulaC13H8FN5O3
Molecular Weight301.24 g/mol
Exact Mass301.06
IUPAC Name(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1F
InChIInChI=1S/C13H8FN5O3/c14-11-3-1-9(5-12(11)19(20)21)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6-
InChIKeySQAKBBAYYBBFTN-FMQZQXMHSA-N
XLogP2.47
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(Z)-1-[5-(4-fluorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5395923
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
(E)-1-[5-(4-methylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858454
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
4-acetamido-N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5235134
4-acetamido-N-[(Z)-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6309382
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
N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 4589073
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898
1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23739153
1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23903667
prop-2-enyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 23904704

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6058525) is (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1F.
What is the InChIKey of (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is SQAKBBAYYBBFTN-FMQZQXMHSA-N. The full InChI is InChI=1S/C13H8FN5O3/c14-11-3-1-9(5-12(11)19(20)21)13-4-2-10(22-13)6-17-18-7-15-16-8-18/h1-8H/b17-6-.
What are the key properties of (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 301.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6058525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).