1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole

C12H13ClN4O2S — CID 91625250

IUPAC1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC(n2ccnn2)C1
InChIInChI=1S/C12H13ClN4O2S/c1-9-11(13)3-2-4-12(9)20(18,19)16-7-10(8-16)17-6-5-14-15-17/h2-6,10H,7-8H2,1H3
InChIKeyZXLNOWZTCRMIQA-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.49
Rot. Bonds3

About 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole

1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 91625250) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole
PubChem CID91625250
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC(n2ccnn2)C1
InChIInChI=1S/C12H13ClN4O2S/c1-9-11(13)3-2-4-12(9)20(18,19)16-7-10(8-16)17-6-5-14-15-17/h2-6,10H,7-8H2,1H3
InChIKeyZXLNOWZTCRMIQA-UHFFFAOYSA-N
XLogP1.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole (CID 91625250) is 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole is Cc1c(Cl)cccc1S(=O)(=O)N1CC(n2ccnn2)C1.
What is the InChIKey of 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is ZXLNOWZTCRMIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-9-11(13)3-2-4-12(9)20(18,19)16-7-10(8-16)17-6-5-14-15-17/h2-6,10H,7-8H2,1H3.
What are the key properties of 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole?
1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 312.78 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 91625250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).