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

C8H13F3N4S — CID 106127410

IUPAC1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
SMILESCC(N)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-5(12)3-2-4-13-7-14-6(15-16-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyJWKKMCWFVQMTJY-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.10
Rot. Bonds5

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

1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine (PubChem CID 106127410) 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-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
PubChem CID106127410
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
SMILESCC(N)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-5(12)3-2-4-13-7-14-6(15-16-7)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyJWKKMCWFVQMTJY-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
The IUPAC name of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine (CID 106127410) is 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine.
What is the SMILES notation for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
The canonical SMILES for 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine is CC(N)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine?
The InChIKey is JWKKMCWFVQMTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5(12)3-2-4-13-7-14-6(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-1,4-diamine?
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-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-1,4-diamine is sourced from PubChem (CID 106127410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).