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

C11H14F3N5S — CID 114448088

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(CCCNc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C11H14F3N5S/c1-7-6-8(2)19(18-7)5-3-4-15-10-17-16-9(20-10)11(12,13)14/h6H,3-5H2,1-2H3,(H,15,17)
InChIKeyYNHFLLXCYGUGKH-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.87
Rot. Bonds5

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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448088) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448088
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(CCCNc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C11H14F3N5S/c1-7-6-8(2)19(18-7)5-3-4-15-10-17-16-9(20-10)11(12,13)14/h6H,3-5H2,1-2H3,(H,15,17)
InChIKeyYNHFLLXCYGUGKH-UHFFFAOYSA-N
XLogP2.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448088) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(CCCNc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YNHFLLXCYGUGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c1-7-6-8(2)19(18-7)5-3-4-15-10-17-16-9(20-10)11(12,13)14/h6H,3-5H2,1-2H3,(H,15,17).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 305.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).