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

C8H13F3N4S — CID 114449921

IUPAC3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine
SMILESCC(C)C(N)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4S/c1-4(2)5(12)3-13-7-15-14-6(16-7)8(9,10)11/h4-5H,3,12H2,1-2H3,(H,13,15)
InChIKeyQXBZBMKHVRUNRK-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.95
Rot. Bonds4

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

3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine (PubChem CID 114449921) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine
PubChem CID114449921
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine
SMILESCC(C)C(N)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4S/c1-4(2)5(12)3-13-7-15-14-6(16-7)8(9,10)11/h4-5H,3,12H2,1-2H3,(H,13,15)
InChIKeyQXBZBMKHVRUNRK-UHFFFAOYSA-N
XLogP1.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
The IUPAC name of 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine (CID 114449921) is 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
The canonical SMILES for 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine is CC(C)C(N)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
The InChIKey is QXBZBMKHVRUNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-4(2)5(12)3-13-7-15-14-6(16-7)8(9,10)11/h4-5H,3,12H2,1-2H3,(H,13,15).
What are the key properties of 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine?
3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine has a molecular weight of 254.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,2-diamine is sourced from PubChem (CID 114449921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).