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

C10H12F3N5OS — CID 80624262

IUPAC2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(-n2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C10H12F3N5OS/c1-19-3-2-14-5-8-16-17-9(20-8)18-6-7(4-15-18)10(11,12)13/h4,6,14H,2-3,5H2,1H3
InChIKeyNOUVUOXQWCMZOX-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.48
Rot. Bonds6

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

2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624262) has the molecular formula C10H12F3N5OS and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624262
Molecular FormulaC10H12F3N5OS
Molecular Weight307.30 g/mol
Exact Mass307.07
IUPAC Name2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(-n2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C10H12F3N5OS/c1-19-3-2-14-5-8-16-17-9(20-8)18-6-7(4-15-18)10(11,12)13/h4,6,14H,2-3,5H2,1H3
InChIKeyNOUVUOXQWCMZOX-UHFFFAOYSA-N
XLogP1.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624262) is 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(-n2cc(C(F)(F)F)cn2)s1.
What is the InChIKey of 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is NOUVUOXQWCMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5OS/c1-19-3-2-14-5-8-16-17-9(20-8)18-6-7(4-15-18)10(11,12)13/h4,6,14H,2-3,5H2,1H3.
What are the key properties of 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 307.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).