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

C21H22N4OS — CID 97007202

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CCC[C@H]2c2ccccc2)c1
InChIInChI=1S/C21H22N4OS/c1-15-7-5-10-17(13-15)20-22-23-21(27)25(20)14-19(26)24-12-6-11-18(24)16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyHURBQSRINOYTMH-SFHVURJKSA-N
MW378.50 g/mol
LogP4.28
Rot. Bonds4

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone (PubChem CID 97007202) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
PubChem CID97007202
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CCC[C@H]2c2ccccc2)c1
InChIInChI=1S/C21H22N4OS/c1-15-7-5-10-17(13-15)20-22-23-21(27)25(20)14-19(26)24-12-6-11-18(24)16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyHURBQSRINOYTMH-SFHVURJKSA-N
XLogP4.28
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55854789
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 60575500
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 43048958
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547798
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
CID 60551913
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 46588183
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 27847713
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017113

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone (CID 97007202) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CCC[C@H]2c2ccccc2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is HURBQSRINOYTMH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-15-7-5-10-17(13-15)20-22-23-21(27)25(20)14-19(26)24-12-6-11-18(24)16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,23,27)/t18-/m0/s1.
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97007202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).