3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole

C9H13F3N4S — CID 112721913

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCN1CCN(Cc2nsc(C(F)(F)F)n2)CC1
InChIInChI=1S/C9H13F3N4S/c1-15-2-4-16(5-3-15)6-7-13-8(17-14-7)9(10,11)12/h2-6H2,1H3
InChIKeyOAPYZPZBJFSDCN-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.30
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole

3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 112721913) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID112721913
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCN1CCN(Cc2nsc(C(F)(F)F)n2)CC1
InChIInChI=1S/C9H13F3N4S/c1-15-2-4-16(5-3-15)6-7-13-8(17-14-7)9(10,11)12/h2-6H2,1H3
InChIKeyOAPYZPZBJFSDCN-UHFFFAOYSA-N
XLogP1.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole (CID 112721913) is 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole is CN1CCN(Cc2nsc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is OAPYZPZBJFSDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c1-15-2-4-16(5-3-15)6-7-13-8(17-14-7)9(10,11)12/h2-6H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole?
3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 266.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 112721913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).