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

C9H15F3N4S — CID 106165616

IUPAC3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-3-8(2,4-5-13)15-7-14-6(16-17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15,16)
InChIKeyKTTACUONBNUVTE-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.49
Rot. Bonds5

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

3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (PubChem CID 106165616) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
PubChem CID106165616
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-3-8(2,4-5-13)15-7-14-6(16-17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15,16)
InChIKeyKTTACUONBNUVTE-UHFFFAOYSA-N
XLogP2.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The IUPAC name of 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (CID 106165616) is 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.
What is the SMILES notation for 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The canonical SMILES for 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is CCC(C)(CCN)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The InChIKey is KTTACUONBNUVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-3-8(2,4-5-13)15-7-14-6(16-17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15,16).
What are the key properties of 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is sourced from PubChem (CID 106165616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).