3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole

C18H26N4O3S — CID 23936395

IUPAC3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole
SMILESCOc1cccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC(C)C)c1
InChIInChI=1S/C18H26N4O3S/c1-13(2)11-22-17(16-8-5-9-19-16)20-21-18(22)26(23,24)12-14-6-4-7-15(10-14)25-3/h4,6-7,10,13,16,19H,5,8-9,11-12H2,1-3H3
InChIKeyMWBPISQWTQSZMD-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.34
Rot. Bonds7

About 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole

3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole (PubChem CID 23936395) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole
PubChem CID23936395
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole
SMILESCOc1cccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC(C)C)c1
InChIInChI=1S/C18H26N4O3S/c1-13(2)11-22-17(16-8-5-9-19-16)20-21-18(22)26(23,24)12-14-6-4-7-15(10-14)25-3/h4,6-7,10,13,16,19H,5,8-9,11-12H2,1-3H3
InChIKeyMWBPISQWTQSZMD-UHFFFAOYSA-N
XLogP2.34
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23851759
methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate
CID 23882980
3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280511
3-[(4-tert-butylphenyl)methylsulfonyl]-4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazole
CID 23827263
1-[(3-methoxyphenyl)methyl]-5-pyrrolidin-2-ylimidazole
CID 114704435
2-[(3-methoxyphenyl)methyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 82665656
2-(3-methoxyphenyl)-1-[3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95834013
3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42824337
2-[5-[(3-methoxyphenyl)methylsulfonyl]-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23767691
6-[(3-methoxyphenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195894
N-[2-(3-methoxyphenyl)ethyl]-1-pyrrolidin-2-ylmethanesulfonamide
CID 107855920
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole (CID 23936395) is 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole is COc1cccc(CS(=O)(=O)c2nnc(C3CCCN3)n2CC(C)C)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
The InChIKey is MWBPISQWTQSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-13(2)11-22-17(16-8-5-9-19-16)20-21-18(22)26(23,24)12-14-6-4-7-15(10-14)25-3/h4,6-7,10,13,16,19H,5,8-9,11-12H2,1-3H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole?
3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole has a molecular weight of 378.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfonyl]-4-(2-methylpropyl)-5-pyrrolidin-2-yl-1,2,4-triazole is sourced from PubChem (CID 23936395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).