2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide

C6H11ClN4O2S — CID 107652046

IUPAC2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)CCCl
InChIInChI=1S/C6H11ClN4O2S/c1-11(14(12,13)3-2-7)4-6-8-5-9-10-6/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyAYIPWMQWUSSICA-UHFFFAOYSA-N
MW238.70 g/mol
LogP-0.19
Rot. Bonds5

About 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide

2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide (PubChem CID 107652046) has the molecular formula C6H11ClN4O2S and a molecular weight of 238.70 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide
PubChem CID107652046
Molecular FormulaC6H11ClN4O2S
Molecular Weight238.70 g/mol
Exact Mass238.03
IUPAC Name2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)CCCl
InChIInChI=1S/C6H11ClN4O2S/c1-11(14(12,13)3-2-7)4-6-8-5-9-10-6/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyAYIPWMQWUSSICA-UHFFFAOYSA-N
XLogP-0.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide (CID 107652046) is 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide?
The InChIKey is AYIPWMQWUSSICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN4O2S/c1-11(14(12,13)3-2-7)4-6-8-5-9-10-6/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide?
2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide has a molecular weight of 238.70 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 107652046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).