5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

C20H22N4OS — CID 17386891

IUPAC5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN3CCCC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4OS/c1-25-18-11-9-16(10-12-18)19-21-23(15-22-13-5-6-14-22)20(26)24(19)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyLMMOVDGQIJCLHS-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.13
Rot. Bonds5

About 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 17386891) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID17386891
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN3CCCC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4OS/c1-25-18-11-9-16(10-12-18)19-21-23(15-22-13-5-6-14-22)20(26)24(19)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyLMMOVDGQIJCLHS-UHFFFAOYSA-N
XLogP4.13
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 17386891) is 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN3CCCC3)c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is LMMOVDGQIJCLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-25-18-11-9-16(10-12-18)19-21-23(15-22-13-5-6-14-22)20(26)24(19)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 366.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 17386891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).