4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol

C17H13ClFN5OS — CID 59338865

IUPAC4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESC[C@@H](c1ccc(O)cc1)c1nnc2sc(Nc3ccc(F)c(Cl)c3)nn12
InChIInChI=1S/C17H13ClFN5OS/c1-9(10-2-5-12(25)6-3-10)15-21-22-17-24(15)23-16(26-17)20-11-4-7-14(19)13(18)8-11/h2-9,25H,1H3,(H,20,23)/t9-/m0/s1
InChIKeyHGYJQUOUGKJZQQ-VIFPVBQESA-N
MW389.84 g/mol
LogP4.58
Rot. Bonds4

About 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol

4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (PubChem CID 59338865) has the molecular formula C17H13ClFN5OS and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
PubChem CID59338865
Molecular FormulaC17H13ClFN5OS
Molecular Weight389.84 g/mol
Exact Mass389.05
IUPAC Name4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
SMILESC[C@@H](c1ccc(O)cc1)c1nnc2sc(Nc3ccc(F)c(Cl)c3)nn12
InChIInChI=1S/C17H13ClFN5OS/c1-9(10-2-5-12(25)6-3-10)15-21-22-17-24(15)23-16(26-17)20-11-4-7-14(19)13(18)8-11/h2-9,25H,1H3,(H,20,23)/t9-/m0/s1
InChIKeyHGYJQUOUGKJZQQ-VIFPVBQESA-N
XLogP4.58
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The IUPAC name of 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (CID 59338865) is 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.
What is the SMILES notation for 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The canonical SMILES for 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is C[C@@H](c1ccc(O)cc1)c1nnc2sc(Nc3ccc(F)c(Cl)c3)nn12.
What is the InChIKey of 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
The InChIKey is HGYJQUOUGKJZQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClFN5OS/c1-9(10-2-5-12(25)6-3-10)15-21-22-17-24(15)23-16(26-17)20-11-4-7-14(19)13(18)8-11/h2-9,25H,1H3,(H,20,23)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol?
4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol has a molecular weight of 389.84 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[6-(3-chloro-4-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is sourced from PubChem (CID 59338865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).