2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H15F3N6S — CID 50981825

IUPAC2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ncc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)[nH]1
InChIInChI=1S/C12H15F3N6S/c1-8-16-6-9(17-8)7-20-2-4-21(5-3-20)11-19-18-10(22-11)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyCBEZTSJVIHKFBH-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.91
Rot. Bonds3

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

2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 50981825) has the molecular formula C12H15F3N6S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID50981825
Molecular FormulaC12H15F3N6S
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ncc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)[nH]1
InChIInChI=1S/C12H15F3N6S/c1-8-16-6-9(17-8)7-20-2-4-21(5-3-20)11-19-18-10(22-11)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyCBEZTSJVIHKFBH-UHFFFAOYSA-N
XLogP1.91
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 50981825) is 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1ncc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)[nH]1.
What is the InChIKey of 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is CBEZTSJVIHKFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6S/c1-8-16-6-9(17-8)7-20-2-4-21(5-3-20)11-19-18-10(22-11)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 332.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 50981825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).