N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H16F3N3OS — CID 106012336

IUPACN-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)OCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N3OS/c1-7(2)17-6-4-3-5-14-9-15-8(16-18-9)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyVVYZDVUAFBWKKS-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.17
Rot. Bonds7

About N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106012336) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106012336
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC NameN-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)OCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N3OS/c1-7(2)17-6-4-3-5-14-9-15-8(16-18-9)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyVVYZDVUAFBWKKS-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273980
3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274037
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274038
N-(2-methoxyethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964782
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 103081617
N-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151215
3-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-1,2,4-thiadiazol-5-amine
CID 103151216
3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine
CID 103151217
N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151218
3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103151219
N-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151222
3-[2-(2,2-difluoroethoxy)ethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 103151223

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106012336) is N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)OCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is VVYZDVUAFBWKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-7(2)17-6-4-3-5-14-9-15-8(16-18-9)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 283.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106012336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).