4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C16H14ClN3OS — CID 863272

IUPAC4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)
InChIKeyPQNQVDRTTPICCK-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.22
Rot. Bonds5

About 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 863272) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID863272
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)
InChIKeyPQNQVDRTTPICCK-UHFFFAOYSA-N
XLogP4.22
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.22
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-3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 1971353
4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 864180
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-benzyl-5-[(3-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 845209
4-benzyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 899156
5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 701674
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
4-Benzyl-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
CID 863273
4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 769937
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 863272) is 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PQNQVDRTTPICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22).
What are the key properties of 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 863272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).