4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C20H23N3OS — CID 2237663

IUPAC4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H23N3OS/c1-15(2)24-18-11-8-16(9-12-18)10-13-19-21-22-20(25)23(19)14-17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,25)
InChIKeyYLAQBSIIONCHJC-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.56
Rot. Bonds7

About 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2237663) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2237663
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H23N3OS/c1-15(2)24-18-11-8-16(9-12-18)10-13-19-21-22-20(25)23(19)14-17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,25)
InChIKeyYLAQBSIIONCHJC-UHFFFAOYSA-N
XLogP4.56
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.56
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

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 668741
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-benzyl-3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 1971353
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 864180
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2237663) is 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)Oc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YLAQBSIIONCHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15(2)24-18-11-8-16(9-12-18)10-13-19-21-22-20(25)23(19)14-17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,25).
What are the key properties of 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 353.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2237663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).