N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine

C16H12FN7O3S — CID 57398823

IUPACN-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4ccccc4F)nn3)s2)o1
InChIInChI=1S/C16H12FN7O3S/c17-12-4-2-1-3-10(12)8-23-9-11(19-22-23)7-18-16-21-20-15(28-16)13-5-6-14(27-13)24(25)26/h1-6,9H,7-8H2,(H,18,21)
InChIKeyXAGIWUDAKGDYKZ-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.10
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine

N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 57398823) has the molecular formula C16H12FN7O3S and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID57398823
Molecular FormulaC16H12FN7O3S
Molecular Weight401.38 g/mol
Exact Mass401.07
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4ccccc4F)nn3)s2)o1
InChIInChI=1S/C16H12FN7O3S/c17-12-4-2-1-3-10(12)8-23-9-11(19-22-23)7-18-16-21-20-15(28-16)13-5-6-14(27-13)24(25)26/h1-6,9H,7-8H2,(H,18,21)
InChIKeyXAGIWUDAKGDYKZ-UHFFFAOYSA-N
XLogP3.10
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
CID 57393594
2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641950
2-amino-N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778664
4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole
CID 62394779
3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81306208
2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778514
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193858
3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 163355100
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
CID 25058671
2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116735104
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine (CID 57398823) is N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4ccccc4F)nn3)s2)o1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XAGIWUDAKGDYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN7O3S/c17-12-4-2-1-3-10(12)8-23-9-11(19-22-23)7-18-16-21-20-15(28-16)13-5-6-14(27-13)24(25)26/h1-6,9H,7-8H2,(H,18,21).
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 401.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 57398823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).