N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

C12H10F3N3S — CID 79756560

IUPACN-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFc1ccc(-c2nnc(CNC3CC3)s2)c(F)c1F
InChIInChI=1S/C12H10F3N3S/c13-8-4-3-7(10(14)11(8)15)12-18-17-9(19-12)5-16-6-1-2-6/h3-4,6,16H,1-2,5H2
InChIKeyAZDGNTIYVKHPAA-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.87
Rot. Bonds4

About N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 79756560) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
PubChem CID79756560
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC NameN-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFc1ccc(-c2nnc(CNC3CC3)s2)c(F)c1F
InChIInChI=1S/C12H10F3N3S/c13-8-4-3-7(10(14)11(8)15)12-18-17-9(19-12)5-16-6-1-2-6/h3-4,6,16H,1-2,5H2
InChIKeyAZDGNTIYVKHPAA-UHFFFAOYSA-N
XLogP2.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (CID 79756560) is N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is Fc1ccc(-c2nnc(CNC3CC3)s2)c(F)c1F.
What is the InChIKey of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is AZDGNTIYVKHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c13-8-4-3-7(10(14)11(8)15)12-18-17-9(19-12)5-16-6-1-2-6/h3-4,6,16H,1-2,5H2.
What are the key properties of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 285.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 79756560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).