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

C14H14ClN3O2S — CID 4794374

IUPAC3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-2-18-12(9-3-5-10(15)6-4-9)16-17-14(18)21-11-7-8-20-13(11)19/h3-6,11H,2,7-8H2,1H3
InChIKeyPVJKDWQTSPAEDG-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.03
Rot. Bonds4

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

3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 4794374) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID4794374
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-2-18-12(9-3-5-10(15)6-4-9)16-17-14(18)21-11-7-8-20-13(11)19/h3-6,11H,2,7-8H2,1H3
InChIKeyPVJKDWQTSPAEDG-UHFFFAOYSA-N
XLogP3.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 17448535
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(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-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 4794374) is 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is CCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is PVJKDWQTSPAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-2-18-12(9-3-5-10(15)6-4-9)16-17-14(18)21-11-7-8-20-13(11)19/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 323.81 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 4794374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).