5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

C12H17F2N5S — CID 86791045

IUPAC5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCCn1nc(C)c(CNc2nnc(C(F)F)s2)c1C
InChIInChI=1S/C12H17F2N5S/c1-4-5-19-8(3)9(7(2)18-19)6-15-12-17-16-11(20-12)10(13)14/h10H,4-6H2,1-3H3,(H,15,17)
InChIKeyDZEAFLMAAMOKCJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.31
Rot. Bonds6

About 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 86791045) has the molecular formula C12H17F2N5S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID86791045
Molecular FormulaC12H17F2N5S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCCn1nc(C)c(CNc2nnc(C(F)F)s2)c1C
InChIInChI=1S/C12H17F2N5S/c1-4-5-19-8(3)9(7(2)18-19)6-15-12-17-16-11(20-12)10(13)14/h10H,4-6H2,1-3H3,(H,15,17)
InChIKeyDZEAFLMAAMOKCJ-UHFFFAOYSA-N
XLogP3.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 86791045) is 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is CCCn1nc(C)c(CNc2nnc(C(F)F)s2)c1C.
What is the InChIKey of 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DZEAFLMAAMOKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5S/c1-4-5-19-8(3)9(7(2)18-19)6-15-12-17-16-11(20-12)10(13)14/h10H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 301.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86791045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).