3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine

C16H23FN4O — CID 131948338

IUPAC3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine
SMILESCC(C)(C)n1nc(COc2cccc(F)c2)nc1CCCN
InChIInChI=1S/C16H23FN4O/c1-16(2,3)21-15(8-5-9-18)19-14(20-21)11-22-13-7-4-6-12(17)10-13/h4,6-7,10H,5,8-9,11,18H2,1-3H3
InChIKeyDSBCDPZKNGTMGQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.64
Rot. Bonds6

About 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine

3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 131948338) has the molecular formula C16H23FN4O and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID131948338
Molecular FormulaC16H23FN4O
Molecular Weight306.38 g/mol
Exact Mass306.19
IUPAC Name3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine
SMILESCC(C)(C)n1nc(COc2cccc(F)c2)nc1CCCN
InChIInChI=1S/C16H23FN4O/c1-16(2,3)21-15(8-5-9-18)19-14(20-21)11-22-13-7-4-6-12(17)10-13/h4,6-7,10H,5,8-9,11,18H2,1-3H3
InChIKeyDSBCDPZKNGTMGQ-UHFFFAOYSA-N
XLogP2.64
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 120893665
2-[(3-fluorophenoxy)methyl]-1,5-dimethylimidazole
CID 117188384
(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
CID 131946279
8-chloro-2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117258032
2-[(3-fluorophenoxy)methyl]-3-methylimidazol-4-amine
CID 117188387
(1S)-1-[5-[(3-fluorophenoxy)methyl]-2-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
CID 131936671
methyl 2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257664
2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 74235512
2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117257662
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893768
5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
3-ethyl-2-[(3-fluorophenoxy)methyl]imidazol-4-amine
CID 117188645

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine (CID 131948338) is 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine is CC(C)(C)n1nc(COc2cccc(F)c2)nc1CCCN.
What is the InChIKey of 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is DSBCDPZKNGTMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O/c1-16(2,3)21-15(8-5-9-18)19-14(20-21)11-22-13-7-4-6-12(17)10-13/h4,6-7,10H,5,8-9,11,18H2,1-3H3.
What are the key properties of 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine?
3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 306.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 131948338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).