3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole

C22H32N4O3S — CID 23827263

IUPAC3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC2CCCO2)cc1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)17-10-8-16(9-11-17)15-30(27,28)21-25-24-20(19-7-4-12-23-19)26(21)14-18-6-5-13-29-18/h8-11,18-19,23H,4-7,12-15H2,1-3H3
InChIKeyXBNQFOMTEWLGKE-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.15
Rot. Bonds6

About 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole

3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole (PubChem CID 23827263) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole
PubChem CID23827263
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC2CCCO2)cc1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)17-10-8-16(9-11-17)15-30(27,28)21-25-24-20(19-7-4-12-23-19)26(21)14-18-6-5-13-29-18/h8-11,18-19,23H,4-7,12-15H2,1-3H3
InChIKeyXBNQFOMTEWLGKE-UHFFFAOYSA-N
XLogP3.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate
CID 23882980
4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23851759
3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23936395
3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one
CID 23767663
1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea
CID 93147343
5-(4-tert-butylphenyl)-5-methyl-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
CID 112774193
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylbenzamide
CID 93146857
3-(oxan-2-ylmethyl)-2-piperidin-2-ylimidazo[4,5-b]pyridine
CID 117162925
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole (CID 23827263) is 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole is CC(C)(C)c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC2CCCO2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
The InChIKey is XBNQFOMTEWLGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-22(2,3)17-10-8-16(9-11-17)15-30(27,28)21-25-24-20(19-7-4-12-23-19)26(21)14-18-6-5-13-29-18/h8-11,18-19,23H,4-7,12-15H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole has a molecular weight of 432.59 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole is sourced from PubChem (CID 23827263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).