(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C15H21N3O2S — CID 99839800

IUPAC(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCOC[C@H](O)CSc1nnc(C)n1-c1ccccc1C
InChIInChI=1S/C15H21N3O2S/c1-4-20-9-13(19)10-21-15-17-16-12(3)18(15)14-8-6-5-7-11(14)2/h5-8,13,19H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUWNYJWBLTUQXRQ-ZDUSSCGKSA-N
MW307.42 g/mol
LogP2.37
Rot. Bonds7

About (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 99839800) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID99839800
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCOC[C@H](O)CSc1nnc(C)n1-c1ccccc1C
InChIInChI=1S/C15H21N3O2S/c1-4-20-9-13(19)10-21-15-17-16-12(3)18(15)14-8-6-5-7-11(14)2/h5-8,13,19H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUWNYJWBLTUQXRQ-ZDUSSCGKSA-N
XLogP2.37
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 99839800) is (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CCOC[C@H](O)CSc1nnc(C)n1-c1ccccc1C.
What is the InChIKey of (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is UWNYJWBLTUQXRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-20-9-13(19)10-21-15-17-16-12(3)18(15)14-8-6-5-7-11(14)2/h5-8,13,19H,4,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 307.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 99839800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).