3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole

C15H18N4O3S — CID 128779397

IUPAC3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCN(S(=O)(=O)c3ccc4c(c3)COC4)C2)n[nH]1
InChIInChI=1S/C15H18N4O3S/c1-10-16-15(18-17-10)11-4-5-19(7-11)23(20,21)14-3-2-12-8-22-9-13(12)6-14/h2-3,6,11H,4-5,7-9H2,1H3,(H,16,17,18)
InChIKeyLIYWKQZPCNEXRA-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.32
Rot. Bonds3

About 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole

3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 128779397) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID128779397
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCN(S(=O)(=O)c3ccc4c(c3)COC4)C2)n[nH]1
InChIInChI=1S/C15H18N4O3S/c1-10-16-15(18-17-10)11-4-5-19(7-11)23(20,21)14-3-2-12-8-22-9-13(12)6-14/h2-3,6,11H,4-5,7-9H2,1H3,(H,16,17,18)
InChIKeyLIYWKQZPCNEXRA-UHFFFAOYSA-N
XLogP1.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 96542180
4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
CID 175652484
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825676
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120825675
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 167987064
4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 136532516
(3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-3-amine
CID 115301718
N-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 166236847
(4-fluoro-2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128721430
1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 133363851
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300298

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole (CID 128779397) is 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCN(S(=O)(=O)c3ccc4c(c3)COC4)C2)n[nH]1.
What is the InChIKey of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is LIYWKQZPCNEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10-16-15(18-17-10)11-4-5-19(7-11)23(20,21)14-3-2-12-8-22-9-13(12)6-14/h2-3,6,11H,4-5,7-9H2,1H3,(H,16,17,18).
What are the key properties of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 334.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 128779397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).