5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride

C8H14ClN3O4S2 — CID 104523111

IUPAC5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(C(C)S(C)(=O)=O)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H14ClN3O4S2/c1-4-5-12-7(6(2)17(3,13)14)10-11-8(12)18(9,15)16/h6H,4-5H2,1-3H3
InChIKeyLSICDOAHWCODAJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP0.72
Rot. Bonds5

About 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride

5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 104523111) has the molecular formula C8H14ClN3O4S2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID104523111
Molecular FormulaC8H14ClN3O4S2
Molecular Weight315.80 g/mol
Exact Mass315.01
IUPAC Name5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(C(C)S(C)(=O)=O)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H14ClN3O4S2/c1-4-5-12-7(6(2)17(3,13)14)10-11-8(12)18(9,15)16/h6H,4-5H2,1-3H3
InChIKeyLSICDOAHWCODAJ-UHFFFAOYSA-N
XLogP0.72
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (CID 104523111) is 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(C(C)S(C)(=O)=O)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is LSICDOAHWCODAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3O4S2/c1-4-5-12-7(6(2)17(3,13)14)10-11-8(12)18(9,15)16/h6H,4-5H2,1-3H3.
What are the key properties of 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 315.80 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 104523111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).