N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H16F3N3O2S — CID 107305126

IUPACN-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCOCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N3O2S/c1-17-6-7-18-5-3-2-4-14-9-15-8(16-19-9)10(11,12)13/h2-7H2,1H3,(H,14,15,16)
InChIKeyHQVAGHGDTIFNNV-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.41
Rot. Bonds9

About N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305126) has the molecular formula C10H16F3N3O2S and a molecular weight of 299.32 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305126
Molecular FormulaC10H16F3N3O2S
Molecular Weight299.32 g/mol
Exact Mass299.09
IUPAC NameN-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCOCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N3O2S/c1-17-6-7-18-5-3-2-4-14-9-15-8(16-19-9)10(11,12)13/h2-7H2,1H3,(H,14,15,16)
InChIKeyHQVAGHGDTIFNNV-UHFFFAOYSA-N
XLogP2.41
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305126) is N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COCCOCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is HQVAGHGDTIFNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2S/c1-17-6-7-18-5-3-2-4-14-9-15-8(16-19-9)10(11,12)13/h2-7H2,1H3,(H,14,15,16).
What are the key properties of N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 299.32 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).