(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone

C15H18N4OS — CID 121178535

IUPAC(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C15H18N4OS/c1-2-21-14-6-4-3-5-13(14)15(20)18-10-7-12(11-18)19-16-8-9-17-19/h3-6,8-9,12H,2,7,10-11H2,1H3
InChIKeyOSYIZZFXFAIUKT-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.48
Rot. Bonds4

About (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone

(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 121178535) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID121178535
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C15H18N4OS/c1-2-21-14-6-4-3-5-13(14)15(20)18-10-7-12(11-18)19-16-8-9-17-19/h3-6,8-9,12H,2,7,10-11H2,1H3
InChIKeyOSYIZZFXFAIUKT-UHFFFAOYSA-N
XLogP2.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558763
(2-ethylsulfanylphenyl)-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]methanone
CID 131702264
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986
(2-ethoxyphenyl)-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701893
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 122259400
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(2-ethylsulfanylphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505233
(4-fluorophenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124759378
(2R)-2-phenoxy-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124892362

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 121178535) is (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone is CCSc1ccccc1C(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is OSYIZZFXFAIUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-2-21-14-6-4-3-5-13(14)15(20)18-10-7-12(11-18)19-16-8-9-17-19/h3-6,8-9,12H,2,7,10-11H2,1H3.
What are the key properties of (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 302.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121178535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).