1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole

C17H25N3O2S — CID 58722846

IUPAC1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole
SMILESCCCc1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-6-7-14-8-15(12(2)3)17(16(9-14)13(4)5)23(21,22)20-11-18-10-19-20/h8-13H,6-7H2,1-5H3
InChIKeyLBNBALQOPMMBAA-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.71
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole

1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole (PubChem CID 58722846) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole
PubChem CID58722846
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole
SMILESCCCc1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-6-7-14-8-15(12(2)3)17(16(9-14)13(4)5)23(21,22)20-11-18-10-19-20/h8-13H,6-7H2,1-5H3
InChIKeyLBNBALQOPMMBAA-UHFFFAOYSA-N
XLogP3.71
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole?
The IUPAC name of 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole (CID 58722846) is 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole is CCCc1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole?
The InChIKey is LBNBALQOPMMBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-6-7-14-8-15(12(2)3)17(16(9-14)13(4)5)23(21,22)20-11-18-10-19-20/h8-13H,6-7H2,1-5H3.
What are the key properties of 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole?
1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole has a molecular weight of 335.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)-4-propylphenyl]sulfonyl-1,2,4-triazole is sourced from PubChem (CID 58722846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).