2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

C17H24N4O2S — CID 126440490

IUPAC2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-n2c(CCN)nnc2SC[C@H]2CCCCO2)cc1
InChIInChI=1S/C17H24N4O2S/c1-22-14-7-5-13(6-8-14)21-16(9-10-18)19-20-17(21)24-12-15-4-2-3-11-23-15/h5-8,15H,2-4,9-12,18H2,1H3/t15-/m1/s1
InChIKeyXUQKSHBBDZIDDS-OAHLLOKOSA-N
MW348.47 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 126440490) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID126440490
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-n2c(CCN)nnc2SC[C@H]2CCCCO2)cc1
InChIInChI=1S/C17H24N4O2S/c1-22-14-7-5-13(6-8-14)21-16(9-10-18)19-20-17(21)24-12-15-4-2-3-11-23-15/h5-8,15H,2-4,9-12,18H2,1H3/t15-/m1/s1
InChIKeyXUQKSHBBDZIDDS-OAHLLOKOSA-N
XLogP2.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine with MolForge

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Related Compounds

[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
CID 126438447
4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 2039668
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42172160
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (CID 126440490) is 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is COc1ccc(-n2c(CCN)nnc2SC[C@H]2CCCCO2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is XUQKSHBBDZIDDS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-22-14-7-5-13(6-8-14)21-16(9-10-18)19-20-17(21)24-12-15-4-2-3-11-23-15/h5-8,15H,2-4,9-12,18H2,1H3/t15-/m1/s1.
What are the key properties of 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 348.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 126440490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).