(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C13H18N4O2S — CID 126428146

IUPAC(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCOc1cccc(-n2c(CN)nnc2SC[C@H](C)O)c1
InChIInChI=1S/C13H18N4O2S/c1-9(18)8-20-13-16-15-12(7-14)17(13)10-4-3-5-11(6-10)19-2/h3-6,9,18H,7-8,14H2,1-2H3/t9-/m0/s1
InChIKeySDLYGQZPIVYYKE-VIFPVBQESA-N
MW294.38 g/mol
LogP1.21
Rot. Bonds6

About (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 126428146) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID126428146
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCOc1cccc(-n2c(CN)nnc2SC[C@H](C)O)c1
InChIInChI=1S/C13H18N4O2S/c1-9(18)8-20-13-16-15-12(7-14)17(13)10-4-3-5-11(6-10)19-2/h3-6,9,18H,7-8,14H2,1-2H3/t9-/m0/s1
InChIKeySDLYGQZPIVYYKE-VIFPVBQESA-N
XLogP1.21
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine
CID 154905666
2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 26349940
2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42484740
N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 26278622
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 121495788
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
CID 142257529

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 126428146) is (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is COc1cccc(-n2c(CN)nnc2SC[C@H](C)O)c1.
What is the InChIKey of (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is SDLYGQZPIVYYKE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(18)8-20-13-16-15-12(7-14)17(13)10-4-3-5-11(6-10)19-2/h3-6,9,18H,7-8,14H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 294.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 126428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).