3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide

C12H14Cl2N4O2S — CID 79557062

IUPAC3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C12H14Cl2N4O2S/c1-9(5-13)6-21(19,20)17-11-4-2-3-10(14)12(11)18-8-15-7-16-18/h2-4,7-9,17H,5-6H2,1H3
InChIKeyYPFJYZBVFCJDKI-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.54
Rot. Bonds6

About 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 79557062) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide
PubChem CID79557062
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C12H14Cl2N4O2S/c1-9(5-13)6-21(19,20)17-11-4-2-3-10(14)12(11)18-8-15-7-16-18/h2-4,7-9,17H,5-6H2,1H3
InChIKeyYPFJYZBVFCJDKI-UHFFFAOYSA-N
XLogP2.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide (CID 79557062) is 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is YPFJYZBVFCJDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2S/c1-9(5-13)6-21(19,20)17-11-4-2-3-10(14)12(11)18-8-15-7-16-18/h2-4,7-9,17H,5-6H2,1H3.
What are the key properties of 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 349.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79557062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).