1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C15H18N4OS — CID 95295631

IUPAC1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1ccccc1[C@@H]1CCN(C(=O)CSc2ncn[nH]2)C1
InChIInChI=1S/C15H18N4OS/c1-11-4-2-3-5-13(11)12-6-7-19(8-12)14(20)9-21-15-16-10-17-18-15/h2-5,10,12H,6-9H2,1H3,(H,16,17,18)/t12-/m1/s1
InChIKeyPOUNJNDVAWBIHO-GFCCVEGCSA-N
MW302.40 g/mol
LogP2.22
Rot. Bonds4

About 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 95295631) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID95295631
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1ccccc1[C@@H]1CCN(C(=O)CSc2ncn[nH]2)C1
InChIInChI=1S/C15H18N4OS/c1-11-4-2-3-5-13(11)12-6-7-19(8-12)14(20)9-21-15-16-10-17-18-15/h2-5,10,12H,6-9H2,1H3,(H,16,17,18)/t12-/m1/s1
InChIKeyPOUNJNDVAWBIHO-GFCCVEGCSA-N
XLogP2.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
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1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
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1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
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1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
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4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
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1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
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1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-2-ylethanone
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(3S)-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
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1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone
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4-methyl-1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]pentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 95295631) is 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is Cc1ccccc1[C@@H]1CCN(C(=O)CSc2ncn[nH]2)C1.
What is the InChIKey of 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is POUNJNDVAWBIHO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-4-2-3-5-13(11)12-6-7-19(8-12)14(20)9-21-15-16-10-17-18-15/h2-5,10,12H,6-9H2,1H3,(H,16,17,18)/t12-/m1/s1.
What are the key properties of 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 302.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 95295631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).