N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine

C9H14F3N3OS — CID 103476993

IUPACN-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(COCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)3-13-8-14-7(15-17-8)4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVPPFULLTHRWJKN-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.68
Rot. Bonds6

About N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine

N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476993) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476993
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC NameN-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(COCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)3-13-8-14-7(15-17-8)4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVPPFULLTHRWJKN-UHFFFAOYSA-N
XLogP2.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
N-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268347
3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272894
3-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273980
3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273982
3-cyclopropyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274036
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
3-(methoxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 75442119
N-(2-methoxyethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964782
N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 103081419
N-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103081427

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476993) is N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(COCC(F)(F)F)ns1.
What is the InChIKey of N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is VPPFULLTHRWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-6(2)3-13-8-14-7(15-17-8)4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).