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

C12H16F3N7S — CID 91828963

IUPAC2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCc1n[nH]c(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C12H16F3N7S/c1-2-8-16-9(18-17-8)7-21-3-5-22(6-4-21)11-20-19-10(23-11)12(13,14)15/h2-7H2,1H3,(H,16,17,18)
InChIKeyPZVNUWOBGGEWHM-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.56
Rot. Bonds4

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

2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 91828963) has the molecular formula C12H16F3N7S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID91828963
Molecular FormulaC12H16F3N7S
Molecular Weight347.37 g/mol
Exact Mass347.11
IUPAC Name2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCc1n[nH]c(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C12H16F3N7S/c1-2-8-16-9(18-17-8)7-21-3-5-22(6-4-21)11-20-19-10(23-11)12(13,14)15/h2-7H2,1H3,(H,16,17,18)
InChIKeyPZVNUWOBGGEWHM-UHFFFAOYSA-N
XLogP1.56
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 91828963) is 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CCc1n[nH]c(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is PZVNUWOBGGEWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7S/c1-2-8-16-9(18-17-8)7-21-3-5-22(6-4-21)11-20-19-10(23-11)12(13,14)15/h2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 347.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 91828963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).