[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine

C7H12F2N4O — CID 103150841

IUPAC[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(CCOCC(F)F)n[nH]1
InChIInChI=1S/C7H12F2N4O/c8-5(9)4-14-2-1-6-11-7(3-10)13-12-6/h5H,1-4,10H2,(H,11,12,13)
InChIKeyUMJQQJPNROFNFA-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.09
Rot. Bonds6

About [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine

[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 103150841) has the molecular formula C7H12F2N4O and a molecular weight of 206.20 g/mol. Its IUPAC name is [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID103150841
Molecular FormulaC7H12F2N4O
Molecular Weight206.20 g/mol
Exact Mass206.10
IUPAC Name[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(CCOCC(F)F)n[nH]1
InChIInChI=1S/C7H12F2N4O/c8-5(9)4-14-2-1-6-11-7(3-10)13-12-6/h5H,1-4,10H2,(H,11,12,13)
InChIKeyUMJQQJPNROFNFA-UHFFFAOYSA-N
XLogP0.09
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 103150847
[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 82568163
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
2-[3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62950744
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidin-4-amine
CID 103150491
[6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 103146171
5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
CID 103208740
[3-[2-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanol
CID 102929347
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
CID 103150403
5-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-ethylpentan-1-amine
CID 103146362
3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 103146225
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103146315

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine (CID 103150841) is [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine is NCc1nc(CCOCC(F)F)n[nH]1.
What is the InChIKey of [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is UMJQQJPNROFNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N4O/c8-5(9)4-14-2-1-6-11-7(3-10)13-12-6/h5H,1-4,10H2,(H,11,12,13).
What are the key properties of [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 206.20 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 103150841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).