2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride

C9H9Cl2N3O2S — CID 71758255

IUPAC2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride
SMILESCl.O=S(=O)(Cl)c1ccccc1Cn1cncn1
InChIInChI=1S/C9H8ClN3O2S.ClH/c10-16(14,15)9-4-2-1-3-8(9)5-13-7-11-6-12-13;/h1-4,6-7H,5H2;1H
InChIKeyHLGQFLDSIFZWGQ-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.68
Rot. Bonds3

About 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride

2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride (PubChem CID 71758255) has the molecular formula C9H9Cl2N3O2S and a molecular weight of 294.16 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride
PubChem CID71758255
Molecular FormulaC9H9Cl2N3O2S
Molecular Weight294.16 g/mol
Exact Mass292.98
IUPAC Name2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride
SMILESCl.O=S(=O)(Cl)c1ccccc1Cn1cncn1
InChIInChI=1S/C9H8ClN3O2S.ClH/c10-16(14,15)9-4-2-1-3-8(9)5-13-7-11-6-12-13;/h1-4,6-7H,5H2;1H
InChIKeyHLGQFLDSIFZWGQ-UHFFFAOYSA-N
XLogP1.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride?
The IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride (CID 71758255) is 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride?
The canonical SMILES for 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride is Cl.O=S(=O)(Cl)c1ccccc1Cn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride?
The InChIKey is HLGQFLDSIFZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S.ClH/c10-16(14,15)9-4-2-1-3-8(9)5-13-7-11-6-12-13;/h1-4,6-7H,5H2;1H.
What are the key properties of 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride?
2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride has a molecular weight of 294.16 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 71758255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).