3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione

C13H16ClN3O3S — CID 87836559

IUPAC3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOC(Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S)OC
InChIInChI=1S/C13H16ClN3O3S/c1-19-10(20-2)7-17-12(15-16-13(17)21)11(18)8-5-3-4-6-9(8)14/h3-6,10-11,18H,7H2,1-2H3,(H,16,21)
InChIKeyYYMOHTMGONXGFB-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.29
Rot. Bonds6

About 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 87836559) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID87836559
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOC(Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S)OC
InChIInChI=1S/C13H16ClN3O3S/c1-19-10(20-2)7-17-12(15-16-13(17)21)11(18)8-5-3-4-6-9(8)14/h3-6,10-11,18H,7H2,1-2H3,(H,16,21)
InChIKeyYYMOHTMGONXGFB-UHFFFAOYSA-N
XLogP2.29
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione (CID 87836559) is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione is COC(Cn1c(C(O)c2ccccc2Cl)n[nH]c1=S)OC.
What is the InChIKey of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YYMOHTMGONXGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-19-10(20-2)7-17-12(15-16-13(17)21)11(18)8-5-3-4-6-9(8)14/h3-6,10-11,18H,7H2,1-2H3,(H,16,21).
What are the key properties of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.81 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87836559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).