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

C10H12F3N5S — CID 80624168

IUPACN-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-n2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C10H12F3N5S/c1-6(2)14-4-8-16-17-9(19-8)18-5-7(3-15-18)10(11,12)13/h3,5-6,14H,4H2,1-2H3
InChIKeyALGIQWVQLGLVJR-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.24
Rot. Bonds4

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

N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80624168) has the molecular formula C10H12F3N5S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80624168
Molecular FormulaC10H12F3N5S
Molecular Weight291.30 g/mol
Exact Mass291.08
IUPAC NameN-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-n2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C10H12F3N5S/c1-6(2)14-4-8-16-17-9(19-8)18-5-7(3-15-18)10(11,12)13/h3,5-6,14H,4H2,1-2H3
InChIKeyALGIQWVQLGLVJR-UHFFFAOYSA-N
XLogP2.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80624168) is N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-n2cc(C(F)(F)F)cn2)s1.
What is the InChIKey of N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is ALGIQWVQLGLVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5S/c1-6(2)14-4-8-16-17-9(19-8)18-5-7(3-15-18)10(11,12)13/h3,5-6,14H,4H2,1-2H3.
What are the key properties of N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 291.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).