5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

C9H14ClN3O4S2 — CID 113366052

IUPAC5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(C2CCS(=O)(=O)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H14ClN3O4S2/c1-6(2)13-8(7-3-4-18(14,15)5-7)11-12-9(13)19(10,16)17/h6-7H,3-5H2,1-2H3
InChIKeyLLQRCWUGHJUBOQ-UHFFFAOYSA-N
MW327.82 g/mol
LogP0.69
Rot. Bonds3

About 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366052) has the molecular formula C9H14ClN3O4S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366052
Molecular FormulaC9H14ClN3O4S2
Molecular Weight327.82 g/mol
Exact Mass327.01
IUPAC Name5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(C2CCS(=O)(=O)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H14ClN3O4S2/c1-6(2)13-8(7-3-4-18(14,15)5-7)11-12-9(13)19(10,16)17/h6-7H,3-5H2,1-2H3
InChIKeyLLQRCWUGHJUBOQ-UHFFFAOYSA-N
XLogP0.69
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396092
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
CID 64911925
[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 115396425
4-cyclopropyl-5-(4-methylcyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366072
(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9389995
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 46642266
5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366237
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058
3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117141245

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 113366052) is 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is CC(C)n1c(C2CCS(=O)(=O)C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is LLQRCWUGHJUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S2/c1-6(2)13-8(7-3-4-18(14,15)5-7)11-12-9(13)19(10,16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 327.82 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).