4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole

C21H28N4O2S — CID 155882083

IUPAC4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCC1CCc1nncn1C1CC1
InChIInChI=1S/C21H28N4O2S/c26-28(27,20-11-7-16-4-1-2-5-17(16)14-20)25-13-3-6-19(25)10-12-21-23-22-15-24(21)18-8-9-18/h7,11,14-15,18-19H,1-6,8-10,12-13H2
InChIKeyHHZKUJQBFBZTRF-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.28
Rot. Bonds6

About 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole

4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole (PubChem CID 155882083) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole
PubChem CID155882083
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCC1CCc1nncn1C1CC1
InChIInChI=1S/C21H28N4O2S/c26-28(27,20-11-7-16-4-1-2-5-17(16)14-20)25-13-3-6-19(25)10-12-21-23-22-15-24(21)18-8-9-18/h7,11,14-15,18-19H,1-6,8-10,12-13H2
InChIKeyHHZKUJQBFBZTRF-UHFFFAOYSA-N
XLogP3.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-3-[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]ethyl]-1,2,4-triazole
CID 155882088
2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-2-yl]methanol
CID 43574439
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]methanol
CID 43574426
3-[2-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methyl-1,2,4-triazole
CID 155882025
3-[2-[1-(benzenesulfonyl)pyrrolidin-2-yl]ethyl]-4-(cyclopropylmethyl)-1,2,4-triazole
CID 155882090
(2R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6969895
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2S)-2-(2-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51856369
5-ethyl-3-methyl-4-[(2S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]-1,2-oxazole
CID 92877952
5-ethyl-3-methyl-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]-1,2-oxazole
CID 46366422
2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-ethyl-2,5-diazabicyclo[2.2.2]octane
CID 58677837

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole (CID 155882083) is 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCC1CCc1nncn1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole?
The InChIKey is HHZKUJQBFBZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c26-28(27,20-11-7-16-4-1-2-5-17(16)14-20)25-13-3-6-19(25)10-12-21-23-22-15-24(21)18-8-9-18/h7,11,14-15,18-19H,1-6,8-10,12-13H2.
What are the key properties of 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole?
4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole has a molecular weight of 400.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]ethyl]-1,2,4-triazole is sourced from PubChem (CID 155882083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).