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

C17H23N3O4S — CID 39972751

IUPAC(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESCOc1ccccc1-n1cnnc1SC[C@@H](O)COC[C@@H]1CCCO1
InChIInChI=1S/C17H23N3O4S/c1-22-16-7-3-2-6-15(16)20-12-18-19-17(20)25-11-13(21)9-23-10-14-5-4-8-24-14/h2-3,6-7,12-14,21H,4-5,8-11H2,1H3/t13-,14-/m0/s1
InChIKeySIPFUJIXGHUENH-KBPBESRZSA-N
MW365.46 g/mol
LogP1.92
Rot. Bonds9

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

(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (PubChem CID 39972751) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
PubChem CID39972751
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESCOc1ccccc1-n1cnnc1SC[C@@H](O)COC[C@@H]1CCCO1
InChIInChI=1S/C17H23N3O4S/c1-22-16-7-3-2-6-15(16)20-12-18-19-17(20)25-11-13(21)9-23-10-14-5-4-8-24-14/h2-3,6-7,12-14,21H,4-5,8-11H2,1H3/t13-,14-/m0/s1
InChIKeySIPFUJIXGHUENH-KBPBESRZSA-N
XLogP1.92
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (CID 39972751) is (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is COc1ccccc1-n1cnnc1SC[C@@H](O)COC[C@@H]1CCCO1.
What is the InChIKey of (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The InChIKey is SIPFUJIXGHUENH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-22-16-7-3-2-6-15(16)20-12-18-19-17(20)25-11-13(21)9-23-10-14-5-4-8-24-14/h2-3,6-7,12-14,21H,4-5,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol has a molecular weight of 365.46 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 39972751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).