1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C12H14F2N4O — CID 54884781

IUPAC1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H14F2N4O/c1-8(15-6-11-16-7-17-18-11)9-3-2-4-10(5-9)19-12(13)14/h2-5,7-8,12,15H,6H2,1H3,(H,16,17,18)
InChIKeyJQPDHRHKYLKNIV-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.26
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54884781) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54884781
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H14F2N4O/c1-8(15-6-11-16-7-17-18-11)9-3-2-4-10(5-9)19-12(13)14/h2-5,7-8,12,15H,6H2,1H3,(H,16,17,18)
InChIKeyJQPDHRHKYLKNIV-UHFFFAOYSA-N
XLogP2.26
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62759490
N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
CID 54884735
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
6-[1-[3-(difluoromethoxy)phenyl]ethylamino]hexan-1-ol
CID 103913178
1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884734
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715
1-[3-(difluoromethoxy)phenyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014859
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 55097413
1-[3-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79570391
1-[3-(difluoromethoxy)phenyl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 103777574

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54884781) is 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is JQPDHRHKYLKNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-8(15-6-11-16-7-17-18-11)9-3-2-4-10(5-9)19-12(13)14/h2-5,7-8,12,15H,6H2,1H3,(H,16,17,18).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 268.27 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54884781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).