(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine

C16H21FN4O — CID 97334394

IUPAC(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
SMILESCOc1cccc(F)c1[C@H](C)NCc1nnc(C2CC2)n1C
InChIInChI=1S/C16H21FN4O/c1-10(15-12(17)5-4-6-13(15)22-3)18-9-14-19-20-16(21(14)2)11-7-8-11/h4-6,10-11,18H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyXWRJRZRCNURPPN-JTQLQIEISA-N
MW304.37 g/mol
LogP2.69
Rot. Bonds6

About (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine

(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine (PubChem CID 97334394) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
PubChem CID97334394
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
SMILESCOc1cccc(F)c1[C@H](C)NCc1nnc(C2CC2)n1C
InChIInChI=1S/C16H21FN4O/c1-10(15-12(17)5-4-6-13(15)22-3)18-9-14-19-20-16(21(14)2)11-7-8-11/h4-6,10-11,18H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyXWRJRZRCNURPPN-JTQLQIEISA-N
XLogP2.69
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine (CID 97334394) is (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine is COc1cccc(F)c1[C@H](C)NCc1nnc(C2CC2)n1C.
What is the InChIKey of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
The InChIKey is XWRJRZRCNURPPN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21FN4O/c1-10(15-12(17)5-4-6-13(15)22-3)18-9-14-19-20-16(21(14)2)11-7-8-11/h4-6,10-11,18H,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine has a molecular weight of 304.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine is sourced from PubChem (CID 97334394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).