3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole

C22H26N6S — CID 2767903

IUPAC3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole
SMILESCCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIInChI=1S/C22H26N6S/c1-3-4-5-11-16-29-22-25-24-20(26(22)2)19-17-23-28(18-12-7-6-8-13-18)21(19)27-14-9-10-15-27/h6-10,12-15,17H,3-5,11,16H2,1-2H3
InChIKeyTWNCXDMCQKESMR-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.13
Rot. Bonds9

About 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole

3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 2767903) has the molecular formula C22H26N6S and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole
PubChem CID2767903
Molecular FormulaC22H26N6S
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole
SMILESCCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIInChI=1S/C22H26N6S/c1-3-4-5-11-16-29-22-25-24-20(26(22)2)19-17-23-28(18-12-7-6-8-13-18)21(19)27-14-9-10-15-27/h6-10,12-15,17H,3-5,11,16H2,1-2H3
InChIKeyTWNCXDMCQKESMR-UHFFFAOYSA-N
XLogP5.13
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole (CID 2767903) is 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole is CCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C.
What is the InChIKey of 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is TWNCXDMCQKESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S/c1-3-4-5-11-16-29-22-25-24-20(26(22)2)19-17-23-28(18-12-7-6-8-13-18)21(19)27-14-9-10-15-27/h6-10,12-15,17H,3-5,11,16H2,1-2H3.
What are the key properties of 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 406.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 2767903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).