3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole

C7H11ClN4S — CID 86036268

IUPAC3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole
SMILESCC1CN(c2nsnc2Cl)CCN1
InChIInChI=1S/C7H11ClN4S/c1-5-4-12(3-2-9-5)7-6(8)10-13-11-7/h5,9H,2-4H2,1H3
InChIKeyUIABQNPVBIDRLF-UHFFFAOYSA-N
MW218.71 g/mol
LogP0.99
Rot. Bonds1

About 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole

3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole (PubChem CID 86036268) has the molecular formula C7H11ClN4S and a molecular weight of 218.71 g/mol. Its IUPAC name is 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole
PubChem CID86036268
Molecular FormulaC7H11ClN4S
Molecular Weight218.71 g/mol
Exact Mass218.04
IUPAC Name3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole
SMILESCC1CN(c2nsnc2Cl)CCN1
InChIInChI=1S/C7H11ClN4S/c1-5-4-12(3-2-9-5)7-6(8)10-13-11-7/h5,9H,2-4H2,1H3
InChIKeyUIABQNPVBIDRLF-UHFFFAOYSA-N
XLogP0.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole (CID 86036268) is 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole is CC1CN(c2nsnc2Cl)CCN1.
What is the InChIKey of 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole?
The InChIKey is UIABQNPVBIDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4S/c1-5-4-12(3-2-9-5)7-6(8)10-13-11-7/h5,9H,2-4H2,1H3.
What are the key properties of 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole?
3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole has a molecular weight of 218.71 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylpiperazin-1-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 86036268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).