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

C12H14ClN3O2S — CID 3181593

IUPAC3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H14ClN3O2S/c1-17-7-6-16-11(14-15-12(16)19)8-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,15,19)
InChIKeyJYJUSMMCPRMVRM-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.82
Rot. Bonds6

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

3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3181593) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3181593
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H14ClN3O2S/c1-17-7-6-16-11(14-15-12(16)19)8-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,15,19)
InChIKeyJYJUSMMCPRMVRM-UHFFFAOYSA-N
XLogP2.82
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 3181593) is 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JYJUSMMCPRMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-17-7-6-16-11(14-15-12(16)19)8-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,15,19).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 299.78 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3181593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).