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

C13H18N4O3S — CID 126443489

IUPAC(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESCOc1cccc(-n2c(CN)nnc2SC[C@@H](O)CO)c1
InChIInChI=1S/C13H18N4O3S/c1-20-11-4-2-3-9(5-11)17-12(6-14)15-16-13(17)21-8-10(19)7-18/h2-5,10,18-19H,6-8,14H2,1H3/t10-/m0/s1
InChIKeyZHKPIRVMLPBRSN-JTQLQIEISA-N
MW310.38 g/mol
LogP0.18
Rot. Bonds7

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

(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (PubChem CID 126443489) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
PubChem CID126443489
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESCOc1cccc(-n2c(CN)nnc2SC[C@@H](O)CO)c1
InChIInChI=1S/C13H18N4O3S/c1-20-11-4-2-3-9(5-11)17-12(6-14)15-16-13(17)21-8-10(19)7-18/h2-5,10,18-19H,6-8,14H2,1H3/t10-/m0/s1
InChIKeyZHKPIRVMLPBRSN-JTQLQIEISA-N
XLogP0.18
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
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
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine
CID 154905666
2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 121495788
3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 121495404
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 26349940
2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
CID 142257529
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (CID 126443489) is (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is COc1cccc(-n2c(CN)nnc2SC[C@@H](O)CO)c1.
What is the InChIKey of (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The InChIKey is ZHKPIRVMLPBRSN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-20-11-4-2-3-9(5-11)17-12(6-14)15-16-13(17)21-8-10(19)7-18/h2-5,10,18-19H,6-8,14H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol has a molecular weight of 310.38 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 126443489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).