3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C15H16ClN3O3S — CID 17448535

IUPAC3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCOCCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O3S/c1-21-9-7-19-13(10-2-4-11(16)5-3-10)17-18-15(19)23-12-6-8-22-14(12)20/h2-5,12H,6-9H2,1H3
InChIKeyHNSOILIBIVQBRZ-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.65
Rot. Bonds6

About 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 17448535) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID17448535
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCOCCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O3S/c1-21-9-7-19-13(10-2-4-11(16)5-3-10)17-18-15(19)23-12-6-8-22-14(12)20/h2-5,12H,6-9H2,1H3
InChIKeyHNSOILIBIVQBRZ-UHFFFAOYSA-N
XLogP2.65
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 17448535) is 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is COCCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is HNSOILIBIVQBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-21-9-7-19-13(10-2-4-11(16)5-3-10)17-18-15(19)23-12-6-8-22-14(12)20/h2-5,12H,6-9H2,1H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 353.83 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 17448535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).