1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol

C13H13ClFN3OS — CID 133412046

IUPAC1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol
SMILESOC(CNc1nnc(C2CC2)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFN3OS/c14-9-4-3-8(5-10(9)15)11(19)6-16-13-18-17-12(20-13)7-1-2-7/h3-5,7,11,19H,1-2,6H2,(H,16,18)
InChIKeyAHCGQMRFVLPGKJ-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol

1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol (PubChem CID 133412046) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol
PubChem CID133412046
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol
SMILESOC(CNc1nnc(C2CC2)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFN3OS/c14-9-4-3-8(5-10(9)15)11(19)6-16-13-18-17-12(20-13)7-1-2-7/h3-5,7,11,19H,1-2,6H2,(H,16,18)
InChIKeyAHCGQMRFVLPGKJ-UHFFFAOYSA-N
XLogP3.35
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol (CID 133412046) is 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol is OC(CNc1nnc(C2CC2)s1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol?
The InChIKey is AHCGQMRFVLPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS/c14-9-4-3-8(5-10(9)15)11(19)6-16-13-18-17-12(20-13)7-1-2-7/h3-5,7,11,19H,1-2,6H2,(H,16,18).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol?
1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol has a molecular weight of 313.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol is sourced from PubChem (CID 133412046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).