2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H15F3N4S — CID 748110

IUPAC2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C14H15F3N4S/c1-10-3-2-4-11(9-10)20-5-7-21(8-6-20)13-19-18-12(22-13)14(15,16)17/h2-4,9H,5-8H2,1H3
InChIKeyMYESKWFUKUSYMW-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.19
Rot. Bonds2

About 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 748110) has the molecular formula C14H15F3N4S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID748110
Molecular FormulaC14H15F3N4S
Molecular Weight328.36 g/mol
Exact Mass328.10
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C14H15F3N4S/c1-10-3-2-4-11(9-10)20-5-7-21(8-6-20)13-19-18-12(22-13)14(15,16)17/h2-4,9H,5-8H2,1H3
InChIKeyMYESKWFUKUSYMW-UHFFFAOYSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 748110) is 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is MYESKWFUKUSYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4S/c1-10-3-2-4-11(9-10)20-5-7-21(8-6-20)13-19-18-12(22-13)14(15,16)17/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 328.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 748110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).