3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C10H16BrN3O3S — CID 113302283

IUPAC3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCOCCn1c(CBr)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16BrN3O3S/c1-17-4-3-14-9(6-11)12-13-10(14)8-2-5-18(15,16)7-8/h8H,2-7H2,1H3
InChIKeyAQRFMBNINGXQBS-UHFFFAOYSA-N
MW338.23 g/mol
LogP0.72
Rot. Bonds5

About 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 113302283) has the molecular formula C10H16BrN3O3S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID113302283
Molecular FormulaC10H16BrN3O3S
Molecular Weight338.23 g/mol
Exact Mass337.01
IUPAC Name3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCOCCn1c(CBr)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16BrN3O3S/c1-17-4-3-14-9(6-11)12-13-10(14)8-2-5-18(15,16)7-8/h8H,2-7H2,1H3
InChIKeyAQRFMBNINGXQBS-UHFFFAOYSA-N
XLogP0.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 104523013
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926
[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 115396425
[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396092
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 9389633
[4-(2-methoxyethyl)-5-(5-methyloxolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 114827237
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 91791621
[4-(2-methoxyethyl)-5-[3-(oxan-4-ylamino)cyclobutyl]-1,2,4-triazol-3-yl]methanol
CID 91781965

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 113302283) is 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is COCCn1c(CBr)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is AQRFMBNINGXQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3S/c1-17-4-3-14-9(6-11)12-13-10(14)8-2-5-18(15,16)7-8/h8H,2-7H2,1H3.
What are the key properties of 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 338.23 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 113302283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).