2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole

C12H12F2N2S — CID 126611872

IUPAC2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Cc2cc(F)ccc2F)s1
InChIInChI=1S/C12H12F2N2S/c1-7(2)12-16-15-11(17-12)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyNPLAELHDATYNKJ-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.53
Rot. Bonds3

About 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole

2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 126611872) has the molecular formula C12H12F2N2S and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID126611872
Molecular FormulaC12H12F2N2S
Molecular Weight254.30 g/mol
Exact Mass254.07
IUPAC Name2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Cc2cc(F)ccc2F)s1
InChIInChI=1S/C12H12F2N2S/c1-7(2)12-16-15-11(17-12)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyNPLAELHDATYNKJ-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 126611872) is 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(Cc2cc(F)ccc2F)s1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is NPLAELHDATYNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c1-7(2)12-16-15-11(17-12)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 254.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 126611872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).