3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol

C13H17FN4O2S — CID 121495404

IUPAC3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESNCCc1nnc(SCC(O)CO)n1-c1ccc(F)cc1
InChIInChI=1S/C13H17FN4O2S/c14-9-1-3-10(4-2-9)18-12(5-6-15)16-17-13(18)21-8-11(20)7-19/h1-4,11,19-20H,5-8,15H2
InChIKeyZGQSQABAZVXGDF-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.35
Rot. Bonds7

About 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol

3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (PubChem CID 121495404) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
PubChem CID121495404
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESNCCc1nnc(SCC(O)CO)n1-c1ccc(F)cc1
InChIInChI=1S/C13H17FN4O2S/c14-9-1-3-10(4-2-9)18-12(5-6-15)16-17-13(18)21-8-11(20)7-19/h1-4,11,19-20H,5-8,15H2
InChIKeyZGQSQABAZVXGDF-UHFFFAOYSA-N
XLogP0.35
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol with MolForge

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Related Compounds

(2R)-3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154905595
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 121499183
2-[5-[2-[(1S)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126440508
2-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126449868
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
CID 134066377
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
2,5-dichloro-N-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826939

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (CID 121495404) is 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is NCCc1nnc(SCC(O)CO)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The InChIKey is ZGQSQABAZVXGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c14-9-1-3-10(4-2-9)18-12(5-6-15)16-17-13(18)21-8-11(20)7-19/h1-4,11,19-20H,5-8,15H2.
What are the key properties of 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol has a molecular weight of 312.37 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 121495404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).