4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole

C16H20N4O2S — CID 166316451

IUPAC4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1cnnc1C1CCN(S(=O)(=O)C2CC2c2ccccc2)C1
InChIInChI=1S/C16H20N4O2S/c1-19-11-17-18-16(19)13-7-8-20(10-13)23(21,22)15-9-14(15)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
InChIKeyMIGVQOQKAMYARH-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.49
Rot. Bonds4

About 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole

4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 166316451) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole
PubChem CID166316451
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1cnnc1C1CCN(S(=O)(=O)C2CC2c2ccccc2)C1
InChIInChI=1S/C16H20N4O2S/c1-19-11-17-18-16(19)13-7-8-20(10-13)23(21,22)15-9-14(15)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
InChIKeyMIGVQOQKAMYARH-UHFFFAOYSA-N
XLogP1.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 164629643
N-methyl-1-[(1R,2S)-2-phenylcyclopropyl]sulfonylpyrrolidine-3-carboxamide
CID 128851616
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
CID 94159166
(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
CID 94061099
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 94061095
3-phenylpyrrolidine-1-sulfonamide
CID 112687850
4-phenyl-3-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115393362
[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 95271676
(2-methylsulfonylcyclopropyl)benzene
CID 89149052
trans-(1R,2S)-2-phenylcyclopropane-1-sulfonamide
CID 68572736
(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 51983555
N-butyl-N-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
CID 51078401

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole (CID 166316451) is 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole is Cn1cnnc1C1CCN(S(=O)(=O)C2CC2c2ccccc2)C1.
What is the InChIKey of 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is MIGVQOQKAMYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-19-11-17-18-16(19)13-7-8-20(10-13)23(21,22)15-9-14(15)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3.
What are the key properties of 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole?
4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 332.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(2-phenylcyclopropyl)sulfonylpyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 166316451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).