N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

C17H14F3N7S — CID 19585322

IUPACN-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1ccn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1
InChIInChI=1S/C17H14F3N7S/c18-17(19,20)13-6-8-27(24-13)11-15-22-23-16(28-15)21-14-7-9-26(25-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,23,25)
InChIKeyUXTLKQYPABJQSB-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.79
Rot. Bonds6

About N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585322) has the molecular formula C17H14F3N7S and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID19585322
Molecular FormulaC17H14F3N7S
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1ccn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1
InChIInChI=1S/C17H14F3N7S/c18-17(19,20)13-6-8-27(24-13)11-15-22-23-16(28-15)21-14-7-9-26(25-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,23,25)
InChIKeyUXTLKQYPABJQSB-UHFFFAOYSA-N
XLogP3.79
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 19585322) is N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1ccn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UXTLKQYPABJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7S/c18-17(19,20)13-6-8-27(24-13)11-15-22-23-16(28-15)21-14-7-9-26(25-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,23,25).
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 405.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).