N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine

C13H17FN4O — CID 107451944

IUPACN-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCOc1cc(-n2nncc2CNC(C)C)ccc1F
InChIInChI=1S/C13H17FN4O/c1-9(2)15-7-11-8-16-17-18(11)10-4-5-12(14)13(6-10)19-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyCIRTUSJYBGAYER-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.91
Rot. Bonds5

About N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine

N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451944) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107451944
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC NameN-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCOc1cc(-n2nncc2CNC(C)C)ccc1F
InChIInChI=1S/C13H17FN4O/c1-9(2)15-7-11-8-16-17-18(11)10-4-5-12(14)13(6-10)19-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyCIRTUSJYBGAYER-UHFFFAOYSA-N
XLogP1.91
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451588
N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451635
N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451365
N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451022
N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107618313
N-[[3-(4-ethoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107450996
N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451826
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451370
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107623895
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 82885094

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine (CID 107451944) is N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine is COc1cc(-n2nncc2CNC(C)C)ccc1F.
What is the InChIKey of N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is CIRTUSJYBGAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-9(2)15-7-11-8-16-17-18(11)10-4-5-12(14)13(6-10)19-3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 264.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107451944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).