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

C7H11F3N4OS — CID 106182236

IUPAC3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCOCC(CN)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H11F3N4OS/c1-15-3-4(2-11)12-6-14-13-5(16-6)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,14)
InChIKeyDEMQOXRWPLCOKE-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.94
Rot. Bonds5

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

3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 106182236) has the molecular formula C7H11F3N4OS and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID106182236
Molecular FormulaC7H11F3N4OS
Molecular Weight256.25 g/mol
Exact Mass256.06
IUPAC Name3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCOCC(CN)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H11F3N4OS/c1-15-3-4(2-11)12-6-14-13-5(16-6)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,14)
InChIKeyDEMQOXRWPLCOKE-UHFFFAOYSA-N
XLogP0.94
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 106182236) is 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is COCC(CN)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is DEMQOXRWPLCOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4OS/c1-15-3-4(2-11)12-6-14-13-5(16-6)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,14).
What are the key properties of 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 256.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 106182236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).