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

C14H20F3N5S — CID 131951766

IUPACN-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)(F)F)n(CC(C)CNc2nnc(C(C)C)s2)n1
InChIInChI=1S/C14H20F3N5S/c1-8(2)12-19-20-13(23-12)18-6-9(3)7-22-11(14(15,16)17)5-10(4)21-22/h5,8-9H,6-7H2,1-4H3,(H,18,20)
InChIKeyPJKZCYIBUFBZKF-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.93
Rot. Bonds6

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

N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 131951766) has the molecular formula C14H20F3N5S and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID131951766
Molecular FormulaC14H20F3N5S
Molecular Weight347.41 g/mol
Exact Mass347.14
IUPAC NameN-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)(F)F)n(CC(C)CNc2nnc(C(C)C)s2)n1
InChIInChI=1S/C14H20F3N5S/c1-8(2)12-19-20-13(23-12)18-6-9(3)7-22-11(14(15,16)17)5-10(4)21-22/h5,8-9H,6-7H2,1-4H3,(H,18,20)
InChIKeyPJKZCYIBUFBZKF-UHFFFAOYSA-N
XLogP3.93
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 131951766) is N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine is Cc1cc(C(F)(F)F)n(CC(C)CNc2nnc(C(C)C)s2)n1.
What is the InChIKey of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is PJKZCYIBUFBZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5S/c1-8(2)12-19-20-13(23-12)18-6-9(3)7-22-11(14(15,16)17)5-10(4)21-22/h5,8-9H,6-7H2,1-4H3,(H,18,20).
What are the key properties of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 347.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 131951766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).