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

C10H12F3N5S — CID 107304891

IUPACN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1[nH]ncc1CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H12F3N5S/c1-6-7(5-15-17-6)3-2-4-14-9-16-8(18-19-9)10(11,12)13/h5H,2-4H2,1H3,(H,15,17)(H,14,16,18)
InChIKeyKHHXBBHHENENDE-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.63
Rot. Bonds5

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

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304891) has the molecular formula C10H12F3N5S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304891
Molecular FormulaC10H12F3N5S
Molecular Weight291.30 g/mol
Exact Mass291.08
IUPAC NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1[nH]ncc1CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H12F3N5S/c1-6-7(5-15-17-6)3-2-4-14-9-16-8(18-19-9)10(11,12)13/h5H,2-4H2,1H3,(H,15,17)(H,14,16,18)
InChIKeyKHHXBBHHENENDE-UHFFFAOYSA-N
XLogP2.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304891) is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is Cc1[nH]ncc1CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KHHXBBHHENENDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5S/c1-6-7(5-15-17-6)3-2-4-14-9-16-8(18-19-9)10(11,12)13/h5H,2-4H2,1H3,(H,15,17)(H,14,16,18).
What are the key properties of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 291.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).