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

C15H17FN6S — CID 167750715

IUPACN-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(C(C)c2nnc(-c3ccccc3F)s2)nn1
InChIInChI=1S/C15H17FN6S/c1-3-17-8-11-9-22(21-18-11)10(2)14-19-20-15(23-14)12-6-4-5-7-13(12)16/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyHNKFRPROJVZPPG-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.65
Rot. Bonds6

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

N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 167750715) has the molecular formula C15H17FN6S and a molecular weight of 332.41 g/mol. Its IUPAC name is N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID167750715
Molecular FormulaC15H17FN6S
Molecular Weight332.41 g/mol
Exact Mass332.12
IUPAC NameN-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(C(C)c2nnc(-c3ccccc3F)s2)nn1
InChIInChI=1S/C15H17FN6S/c1-3-17-8-11-9-22(21-18-11)10(2)14-19-20-15(23-14)12-6-4-5-7-13(12)16/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyHNKFRPROJVZPPG-UHFFFAOYSA-N
XLogP2.65
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine (CID 167750715) is N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(C(C)c2nnc(-c3ccccc3F)s2)nn1.
What is the InChIKey of N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is HNKFRPROJVZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6S/c1-3-17-8-11-9-22(21-18-11)10(2)14-19-20-15(23-14)12-6-4-5-7-13(12)16/h4-7,9-10,17H,3,8H2,1-2H3.
What are the key properties of N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 332.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 167750715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).