5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C18H17F4N7O3S — CID 118640387

IUPAC5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C18H17F4N7O3S/c19-11(4-5-14-26-27-17(33-14)15(23)30)8-29-9-13(25-28-29)16(31)24-7-10-2-1-3-12(6-10)32-18(20,21)22/h1-3,6,9,11H,4-5,7-8H2,(H2,23,30)(H,24,31)
InChIKeyVZYOIMMVHDXMHL-UHFFFAOYSA-N
MW487.44 g/mol
LogP2.03
Rot. Bonds10

About 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640387) has the molecular formula C18H17F4N7O3S and a molecular weight of 487.44 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640387
Molecular FormulaC18H17F4N7O3S
Molecular Weight487.44 g/mol
Exact Mass487.10
IUPAC Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C18H17F4N7O3S/c19-11(4-5-14-26-27-17(33-14)15(23)30)8-29-9-13(25-28-29)16(31)24-7-10-2-1-3-12(6-10)32-18(20,21)22/h1-3,6,9,11H,4-5,7-8H2,(H2,23,30)(H,24,31)
InChIKeyVZYOIMMVHDXMHL-UHFFFAOYSA-N
XLogP2.03
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640387) is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is NC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VZYOIMMVHDXMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O3S/c19-11(4-5-14-26-27-17(33-14)15(23)30)8-29-9-13(25-28-29)16(31)24-7-10-2-1-3-12(6-10)32-18(20,21)22/h1-3,6,9,11H,4-5,7-8H2,(H2,23,30)(H,24,31).
What are the key properties of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 487.44 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).