5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride

C13H16ClN3O2S — CID 113365995

IUPAC5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCC(C)(C)c1nnc(S(=O)(=O)Cl)n1-c1ccccc1
InChIInChI=1S/C13H16ClN3O2S/c1-4-13(2,3)11-15-16-12(20(14,18)19)17(11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyXWJYBUYBFNGWKX-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.88
Rot. Bonds4

About 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride

5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113365995) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113365995
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCC(C)(C)c1nnc(S(=O)(=O)Cl)n1-c1ccccc1
InChIInChI=1S/C13H16ClN3O2S/c1-4-13(2,3)11-15-16-12(20(14,18)19)17(11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyXWJYBUYBFNGWKX-UHFFFAOYSA-N
XLogP2.88
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride (CID 113365995) is 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride is CCC(C)(C)c1nnc(S(=O)(=O)Cl)n1-c1ccccc1.
What is the InChIKey of 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XWJYBUYBFNGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-4-13(2,3)11-15-16-12(20(14,18)19)17(11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride?
5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 313.81 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113365995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).