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

C12H14ClN3O2S — CID 1487897

IUPAC4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOC(Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1)OC
InChIInChI=1S/C12H14ClN3O2S/c1-17-11(18-2)7-10-14-15-12(19)16(10)9-5-3-8(13)4-6-9/h3-6,11H,7H2,1-2H3,(H,15,19)
InChIKeyJNPDQYILRQCBBZ-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.74
Rot. Bonds5

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

4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1487897) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID1487897
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOC(Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1)OC
InChIInChI=1S/C12H14ClN3O2S/c1-17-11(18-2)7-10-14-15-12(19)16(10)9-5-3-8(13)4-6-9/h3-6,11H,7H2,1-2H3,(H,15,19)
InChIKeyJNPDQYILRQCBBZ-UHFFFAOYSA-N
XLogP2.74
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione (CID 1487897) is 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione is COC(Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1)OC.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JNPDQYILRQCBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-17-11(18-2)7-10-14-15-12(19)16(10)9-5-3-8(13)4-6-9/h3-6,11H,7H2,1-2H3,(H,15,19).
What are the key properties of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 299.78 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1487897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).