1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine

C15H19ClN4O2S — CID 87082767

IUPAC1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine
SMILESCc1ncnn1-c1cccc(Cl)c1.O=S(=O)=CCN1CCCC1
InChIInChI=1S/C9H8ClN3.C6H11NO2S/c1-7-11-6-12-13(7)9-4-2-3-8(10)5-9;8-10(9)6-5-7-3-1-2-4-7/h2-6H,1H3;6H,1-5H2
InChIKeyIJUNNJQYWKEXCF-UHFFFAOYSA-N
MW354.86 g/mol
LogP1.99
Rot. Bonds3

About 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine

1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine (PubChem CID 87082767) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine
PubChem CID87082767
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine
SMILESCc1ncnn1-c1cccc(Cl)c1.O=S(=O)=CCN1CCCC1
InChIInChI=1S/C9H8ClN3.C6H11NO2S/c1-7-11-6-12-13(7)9-4-2-3-8(10)5-9;8-10(9)6-5-7-3-1-2-4-7/h2-6H,1H3;6H,1-5H2
InChIKeyIJUNNJQYWKEXCF-UHFFFAOYSA-N
XLogP1.99
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde
CID 174648512
2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 84672777
1-(3-chlorophenyl)azonane
CID 145391535
N-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methyl]cyclopentanamine
CID 82528297
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine
CID 11430365
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanol
CID 66437016
1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671186
1-(3-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7475893
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrazine;hydrochloride
CID 70027768
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine?
The IUPAC name of 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine (CID 87082767) is 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine?
The canonical SMILES for 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine is Cc1ncnn1-c1cccc(Cl)c1.O=S(=O)=CCN1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine?
The InChIKey is IJUNNJQYWKEXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3.C6H11NO2S/c1-7-11-6-12-13(7)9-4-2-3-8(10)5-9;8-10(9)6-5-7-3-1-2-4-7/h2-6H,1H3;6H,1-5H2.
What are the key properties of 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine?
1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine has a molecular weight of 354.86 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methyl-1,2,4-triazole;1-(2-sulfonylethyl)pyrrolidine is sourced from PubChem (CID 87082767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).