3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide

C11H18ClN3O2S — CID 66033517

IUPAC3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCCn1ncnc1CC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18ClN3O2S/c1-2-15-11(13-8-14-15)5-10(6-12)9-3-4-18(16,17)7-9/h8-10H,2-7H2,1H3
InChIKeyDMKGSDXIEHFCTH-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.13
Rot. Bonds5

About 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66033517) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66033517
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCCn1ncnc1CC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18ClN3O2S/c1-2-15-11(13-8-14-15)5-10(6-12)9-3-4-18(16,17)7-9/h8-10H,2-7H2,1H3
InChIKeyDMKGSDXIEHFCTH-UHFFFAOYSA-N
XLogP1.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79447848
5-(3-chloro-2-cyclopentylpropyl)-1-propyl-1,2,4-triazole
CID 112570463
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115336951
3-[1-chloro-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66035081
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002052
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 105108151
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide (CID 66033517) is 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide is CCn1ncnc1CC(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is DMKGSDXIEHFCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2S/c1-2-15-11(13-8-14-15)5-10(6-12)9-3-4-18(16,17)7-9/h8-10H,2-7H2,1H3.
What are the key properties of 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 291.80 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66033517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).