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

C12H21F3N4S — CID 107304674

IUPAC1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H21F3N4S/c1-4-19(5-2)8-6-7-9(3)16-11-17-10(18-20-11)12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyIZQDPRXDLCNOHR-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.48
Rot. Bonds8

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

1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine (PubChem CID 107304674) has the molecular formula C12H21F3N4S and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
PubChem CID107304674
Molecular FormulaC12H21F3N4S
Molecular Weight310.39 g/mol
Exact Mass310.14
IUPAC Name1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H21F3N4S/c1-4-19(5-2)8-6-7-9(3)16-11-17-10(18-20-11)12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyIZQDPRXDLCNOHR-UHFFFAOYSA-N
XLogP3.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-methyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65267689
3-ethyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65276447
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 97594400
N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 122149506
N-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-pentan-3-ylethane-1,2-diamine
CID 125423962
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
3-propyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274436
3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
CID 79040764
3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
CID 79839998

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine (CID 107304674) is 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
The InChIKey is IZQDPRXDLCNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4S/c1-4-19(5-2)8-6-7-9(3)16-11-17-10(18-20-11)12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine has a molecular weight of 310.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine is sourced from PubChem (CID 107304674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).