(1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

C13H17FN4O — CID 164630033

IUPAC(1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(F)ccc1CN[C@@H](C)c1n[nH]c(C)n1
InChIInChI=1S/C13H17FN4O/c1-8(13-16-9(2)17-18-13)15-7-10-4-5-11(14)6-12(10)19-3/h4-6,8,15H,7H2,1-3H3,(H,16,17,18)/t8-/m0/s1
InChIKeyDWWBRTONJDORIJ-QMMMGPOBSA-N
MW264.30 g/mol
LogP2.11
Rot. Bonds5

About (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

(1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 164630033) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
PubChem CID164630033
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name(1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(F)ccc1CN[C@@H](C)c1n[nH]c(C)n1
InChIInChI=1S/C13H17FN4O/c1-8(13-16-9(2)17-18-13)15-7-10-4-5-11(14)6-12(10)19-3/h4-6,8,15H,7H2,1-3H3,(H,16,17,18)/t8-/m0/s1
InChIKeyDWWBRTONJDORIJ-QMMMGPOBSA-N
XLogP2.11
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 164630033) is (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is COc1cc(F)ccc1CN[C@@H](C)c1n[nH]c(C)n1.
What is the InChIKey of (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is DWWBRTONJDORIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-8(13-16-9(2)17-18-13)15-7-10-4-5-11(14)6-12(10)19-3/h4-6,8,15H,7H2,1-3H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
(1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 264.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-fluoro-2-methoxyphenyl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 164630033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).