N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine

C16H11ClFN7O3S — CID 57393594

IUPACN-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4c(F)cccc4Cl)nn3)s2)o1
InChIInChI=1S/C16H11ClFN7O3S/c17-11-2-1-3-12(18)10(11)8-24-7-9(20-23-24)6-19-16-22-21-15(29-16)13-4-5-14(28-13)25(26)27/h1-5,7H,6,8H2,(H,19,22)
InChIKeySFDPRHXKURBXQR-UHFFFAOYSA-N
MW435.83 g/mol
LogP3.75
Rot. Bonds7

About N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine

N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 57393594) has the molecular formula C16H11ClFN7O3S and a molecular weight of 435.83 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID57393594
Molecular FormulaC16H11ClFN7O3S
Molecular Weight435.83 g/mol
Exact Mass435.03
IUPAC NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4c(F)cccc4Cl)nn3)s2)o1
InChIInChI=1S/C16H11ClFN7O3S/c17-11-2-1-3-12(18)10(11)8-24-7-9(20-23-24)6-19-16-22-21-15(29-16)13-4-5-14(28-13)25(26)27/h1-5,7H,6,8H2,(H,19,22)
InChIKeySFDPRHXKURBXQR-UHFFFAOYSA-N
XLogP3.75
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine (CID 57393594) is N-[[1-[(2-chloro-6-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-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4c(F)cccc4Cl)nn3)s2)o1.
What is the InChIKey of N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SFDPRHXKURBXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN7O3S/c17-11-2-1-3-12(18)10(11)8-24-7-9(20-23-24)6-19-16-22-21-15(29-16)13-4-5-14(28-13)25(26)27/h1-5,7H,6,8H2,(H,19,22).
What are the key properties of N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine?
N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 435.83 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 57393594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).