3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide

C12H15ClN4O2S2 — CID 79557372

IUPAC3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C12H15ClN4O2S2/c1-9(6-13)7-21(18,19)17-10-2-4-11(5-3-10)20-12-14-8-15-16-12/h2-5,8-9,17H,6-7H2,1H3,(H,14,15,16)
InChIKeyIGZXUZWHWBYDGI-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.57
Rot. Bonds7

About 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide (PubChem CID 79557372) has the molecular formula C12H15ClN4O2S2 and a molecular weight of 346.87 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide
PubChem CID79557372
Molecular FormulaC12H15ClN4O2S2
Molecular Weight346.87 g/mol
Exact Mass346.03
IUPAC Name3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C12H15ClN4O2S2/c1-9(6-13)7-21(18,19)17-10-2-4-11(5-3-10)20-12-14-8-15-16-12/h2-5,8-9,17H,6-7H2,1H3,(H,14,15,16)
InChIKeyIGZXUZWHWBYDGI-UHFFFAOYSA-N
XLogP2.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide (CID 79557372) is 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide?
The InChIKey is IGZXUZWHWBYDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S2/c1-9(6-13)7-21(18,19)17-10-2-4-11(5-3-10)20-12-14-8-15-16-12/h2-5,8-9,17H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide has a molecular weight of 346.87 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 79557372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).