2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline

C17H14F3N3OS — CID 155580439

IUPAC2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESCCc1cc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1N
InChIInChI=1S/C17H14F3N3OS/c1-2-10-9-12(5-8-14(10)21)16-23-22-15(25-16)11-3-6-13(7-4-11)24-17(18,19)20/h3-9H,2,21H2,1H3
InChIKeyFBDPCDNFRKLPQN-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.92
Rot. Bonds4

About 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline

2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 155580439) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
PubChem CID155580439
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESCCc1cc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1N
InChIInChI=1S/C17H14F3N3OS/c1-2-10-9-12(5-8-14(10)21)16-23-22-15(25-16)11-3-6-13(7-4-11)24-17(18,19)20/h3-9H,2,21H2,1H3
InChIKeyFBDPCDNFRKLPQN-UHFFFAOYSA-N
XLogP4.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline (CID 155580439) is 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline is CCc1cc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1N.
What is the InChIKey of 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is FBDPCDNFRKLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c1-2-10-9-12(5-8-14(10)21)16-23-22-15(25-16)11-3-6-13(7-4-11)24-17(18,19)20/h3-9H,2,21H2,1H3.
What are the key properties of 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 365.38 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 155580439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).