(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C17H18N4O4S — CID 97455429

IUPAC(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ocnc1-c1nc(COc2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N4O4S/c1-12-16(18-11-25-12)17-19-15(9-24-14-5-3-2-4-6-14)20-21(17)13-7-8-26(22,23)10-13/h2-6,11,13H,7-10H2,1H3/t13-/m1/s1
InChIKeyKZUVVJSPRZAHMN-CYBMUJFWSA-N
MW374.42 g/mol
LogP2.18
Rot. Bonds5

About (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97455429) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97455429
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ocnc1-c1nc(COc2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N4O4S/c1-12-16(18-11-25-12)17-19-15(9-24-14-5-3-2-4-6-14)20-21(17)13-7-8-26(22,23)10-13/h2-6,11,13H,7-10H2,1H3/t13-/m1/s1
InChIKeyKZUVVJSPRZAHMN-CYBMUJFWSA-N
XLogP2.18
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97435719
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5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97455429) is (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1ocnc1-c1nc(COc2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is KZUVVJSPRZAHMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-12-16(18-11-25-12)17-19-15(9-24-14-5-3-2-4-6-14)20-21(17)13-7-8-26(22,23)10-13/h2-6,11,13H,7-10H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 374.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97455429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).