3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

C16H18N4O3S — CID 97340021

IUPAC3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1nc2ccccc2o1
InChIInChI=1S/C16H18N4O3S/c1-10(14-17-12-6-2-3-7-13(12)23-14)24-16-19-18-15(21)20(16)9-11-5-4-8-22-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyMTAMCTXDMBBFGN-MNOVXSKESA-N
MW346.41 g/mol
LogP2.74
Rot. Bonds5

About 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 97340021) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID97340021
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1nc2ccccc2o1
InChIInChI=1S/C16H18N4O3S/c1-10(14-17-12-6-2-3-7-13(12)23-14)24-16-19-18-15(21)20(16)9-11-5-4-8-22-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyMTAMCTXDMBBFGN-MNOVXSKESA-N
XLogP2.74
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376133
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
N-cyclopropyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209563
(2R)-N-ethyl-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376242
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
3-[3-(2-chlorophenyl)sulfanylpropylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 94737126
3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139006452
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252684
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141402

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 97340021) is 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is C[C@@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1nc2ccccc2o1.
What is the InChIKey of 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MTAMCTXDMBBFGN-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10(14-17-12-6-2-3-7-13(12)23-14)24-16-19-18-15(21)20(16)9-11-5-4-8-22-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,21)/t10-,11+/m1/s1.
What are the key properties of 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 346.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 97340021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).