methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C16H18N4O3S — CID 99982434

IUPACmethyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H18N4O3S/c1-23-15(21)11-24-13-7-8-19(10-13)16(22)14-9-17-20(18-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/t13-/m1/s1
InChIKeyZIRJVPGZDNHNDP-CYBMUJFWSA-N
MW346.41 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982434) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982434
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H18N4O3S/c1-23-15(21)11-24-13-7-8-19(10-13)16(22)14-9-17-20(18-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/t13-/m1/s1
InChIKeyZIRJVPGZDNHNDP-CYBMUJFWSA-N
XLogP1.39
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
(4-ethoxypiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 56817705
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 115969425
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99982434) is methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is ZIRJVPGZDNHNDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-23-15(21)11-24-13-7-8-19(10-13)16(22)14-9-17-20(18-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 346.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).