[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine

C15H11ClFN3S — CID 81448760

IUPAC[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C15H11ClFN3S/c16-12-10(7-4-8-11(12)17)14-19-20-15(21-14)13(18)9-5-2-1-3-6-9/h1-8,13H,18H2
InChIKeyCZEVKGKNVDELOP-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.05
Rot. Bonds3

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

[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine (PubChem CID 81448760) has the molecular formula C15H11ClFN3S and a molecular weight of 319.79 g/mol. Its IUPAC name is [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine.

Molecular Properties

Compound Name[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
PubChem CID81448760
Molecular FormulaC15H11ClFN3S
Molecular Weight319.79 g/mol
Exact Mass319.03
IUPAC Name[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C15H11ClFN3S/c16-12-10(7-4-8-11(12)17)14-19-20-15(21-14)13(18)9-5-2-1-3-6-9/h1-8,13H,18H2
InChIKeyCZEVKGKNVDELOP-UHFFFAOYSA-N
XLogP4.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
The IUPAC name of [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine (CID 81448760) is [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine.
What is the SMILES notation for [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
The canonical SMILES for [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine is NC(c1ccccc1)c1nnc(-c2cccc(F)c2Cl)s1.
What is the InChIKey of [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
The InChIKey is CZEVKGKNVDELOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3S/c16-12-10(7-4-8-11(12)17)14-19-20-15(21-14)13(18)9-5-2-1-3-6-9/h1-8,13H,18H2.
What are the key properties of [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine has a molecular weight of 319.79 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine is sourced from PubChem (CID 81448760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).