N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C15H16FN5OS — CID 110385184

IUPACN-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)NCCc3ccc(F)cc3)nn12
InChIInChI=1S/C15H16FN5OS/c1-9(2)12-18-19-15-21(12)20-14(23-15)13(22)17-8-7-10-3-5-11(16)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,22)
InChIKeyLTOKWNRNEKCTSJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.42
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385184) has the molecular formula C15H16FN5OS and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385184
Molecular FormulaC15H16FN5OS
Molecular Weight333.39 g/mol
Exact Mass333.11
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)NCCc3ccc(F)cc3)nn12
InChIInChI=1S/C15H16FN5OS/c1-9(2)12-18-19-15-21(12)20-14(23-15)13(22)17-8-7-10-3-5-11(16)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,22)
InChIKeyLTOKWNRNEKCTSJ-UHFFFAOYSA-N
XLogP2.42
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385213
N-[2-(4-fluorophenyl)ethyl]-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386016
3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384826
N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
N-(1-phenylethyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385168
N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465627
4-fluoro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400882
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384816
2-[4-(1-aminoethyl)triazol-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 114419663
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385184) is N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CC(C)c1nnc2sc(C(=O)NCCc3ccc(F)cc3)nn12.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is LTOKWNRNEKCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5OS/c1-9(2)12-18-19-15-21(12)20-14(23-15)13(22)17-8-7-10-3-5-11(16)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,22).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).