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

C10H12F3N5S — CID 80623368

IUPACN-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H12F3N5S/c1-2-4-14-6-8-15-16-9(19-8)18-5-3-7(17-18)10(11,12)13/h3,5,14H,2,4,6H2,1H3
InChIKeyQPSDWPADUAKOPG-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.24
Rot. Bonds5

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

N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80623368) has the molecular formula C10H12F3N5S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80623368
Molecular FormulaC10H12F3N5S
Molecular Weight291.30 g/mol
Exact Mass291.08
IUPAC NameN-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H12F3N5S/c1-2-4-14-6-8-15-16-9(19-8)18-5-3-7(17-18)10(11,12)13/h3,5,14H,2,4,6H2,1H3
InChIKeyQPSDWPADUAKOPG-UHFFFAOYSA-N
XLogP2.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2524121
N-ethyl-5-[(2-methylpyrazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 119043130
N-[1-[(3-fluoro-3,4-dihydropyridin-2-yl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethenyl]-1,3,4-thiadiazol-2-amine
CID 164028839
5-[5-(Difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-amine
CID 171818983
2-[5-(Difluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 173589709
2-(5-Methylpyrazol-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 173589738
2-[5-(Difluoromethyl)pyrazol-1-yl]-5-methyl-1,3,4-thiadiazole
CID 173589747
1-(1-Methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazol-4-amine
CID 176658736
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-N-(1,3-dimethyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-amine
CID 4862482
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 30246197
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 30257998
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 30279756

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80623368) is N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-n2ccc(C(F)(F)F)n2)s1.
What is the InChIKey of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is QPSDWPADUAKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5S/c1-2-4-14-6-8-15-16-9(19-8)18-5-3-7(17-18)10(11,12)13/h3,5,14H,2,4,6H2,1H3.
What are the key properties of N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 291.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80623368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).