5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole

C18H23N5S — CID 56528107

IUPAC5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole
SMILESCCc1ccc(-c2nc(SCCCCCn3cccn3)n[nH]2)cc1
InChIInChI=1S/C18H23N5S/c1-2-15-7-9-16(10-8-15)17-20-18(22-21-17)24-14-5-3-4-12-23-13-6-11-19-23/h6-11,13H,2-5,12,14H2,1H3,(H,20,21,22)
InChIKeyLOBYYCUQKHRZHT-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.19
Rot. Bonds9

About 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole

5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole (PubChem CID 56528107) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole
PubChem CID56528107
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole
SMILESCCc1ccc(-c2nc(SCCCCCn3cccn3)n[nH]2)cc1
InChIInChI=1S/C18H23N5S/c1-2-15-7-9-16(10-8-15)17-20-18(22-21-17)24-14-5-3-4-12-23-13-6-11-19-23/h6-11,13H,2-5,12,14H2,1H3,(H,20,21,22)
InChIKeyLOBYYCUQKHRZHT-UHFFFAOYSA-N
XLogP4.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methyl-benzylsulfanyl)-5-pyridin-3-yl-[1,2,4]triazol-4-ylamine
CID 933038
3-[(2,5-Dimethylphenyl)methylthio]-5-(3-pyridyl)-1,2,4-triazole-4-ylamine
CID 663043
3-(4-Methyl-benzylsulfanyl)-5-pyridin-4-yl-[1,2,4]triazol-4-ylamine
CID 734981
4-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 884767
3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127043884
3-(1-benzylpyrazol-4-yl)-5-methylsulfonyl-1H-1,2,4-triazole
CID 145963622
3-(5-butylsulfanyl-1H-1,2,4-triazol-3-yl)pyridine
CID 91580171
2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555750
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(5-phenyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192306
3-cyclopropyl-1-(4-ethylbenzyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole
CID 72919192
4-(5-hexylsulfanyl-4H-1,2,4-triazol-3-yl)pyridine
CID 3007105
3-tert-butyl-5-[4-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazole
CID 121505570

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole (CID 56528107) is 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole is CCc1ccc(-c2nc(SCCCCCn3cccn3)n[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is LOBYYCUQKHRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-2-15-7-9-16(10-8-15)17-20-18(22-21-17)24-14-5-3-4-12-23-13-6-11-19-23/h6-11,13H,2-5,12,14H2,1H3,(H,20,21,22).
What are the key properties of 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole?
5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 341.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 56528107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).