1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine

C8H13F3N4S — CID 107306293

IUPAC1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(N)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-2-5(12)3-4-13-7-14-6(15-16-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyXDUXXTFDPXELKV-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.10
Rot. Bonds5

About 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine

1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (PubChem CID 107306293) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
PubChem CID107306293
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(N)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-2-5(12)3-4-13-7-14-6(15-16-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyXDUXXTFDPXELKV-UHFFFAOYSA-N
XLogP2.10
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65267689
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-cyclohexyl-3-methyl-1,2,4-thiadiazol-5-amine
CID 12725102
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
N-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268635
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
N-propyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269158
N-cyclopropyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269174
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271023
3-propyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271079
3-tert-butyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274379

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The IUPAC name of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (CID 107306293) is 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.
What is the SMILES notation for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The canonical SMILES for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is CCC(N)CCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The InChIKey is XDUXXTFDPXELKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-2-5(12)3-4-13-7-14-6(15-16-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15).
What are the key properties of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine has a molecular weight of 254.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is sourced from PubChem (CID 107306293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).