(2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol

C12H15N3O2S — CID 97083281

IUPAC(2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@H](O)CSCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3O2S/c16-7-12(17)9-18-8-10-6-13-15(14-10)11-4-2-1-3-5-11/h1-6,12,16-17H,7-9H2/t12-/m0/s1
InChIKeyWYMDBAMBGVRGDP-LBPRGKRZSA-N
MW265.34 g/mol
LogP0.85
Rot. Bonds6

About (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol

(2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 97083281) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol
PubChem CID97083281
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@H](O)CSCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3O2S/c16-7-12(17)9-18-8-10-6-13-15(14-10)11-4-2-1-3-5-11/h1-6,12,16-17H,7-9H2/t12-/m0/s1
InChIKeyWYMDBAMBGVRGDP-LBPRGKRZSA-N
XLogP0.85
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol (CID 97083281) is (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol is OC[C@H](O)CSCc1cnn(-c2ccccc2)n1.
What is the InChIKey of (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is WYMDBAMBGVRGDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N3O2S/c16-7-12(17)9-18-8-10-6-13-15(14-10)11-4-2-1-3-5-11/h1-6,12,16-17H,7-9H2/t12-/m0/s1.
What are the key properties of (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol?
(2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 265.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-phenyltriazol-4-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97083281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).