4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione

C12H15ClN4S — CID 3856639

IUPAC4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C12H15ClN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)
InChIKeyBNCKTFLUZGKERK-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.21
Rot. Bonds3

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

4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3856639) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID3856639
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C12H15ClN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)
InChIKeyBNCKTFLUZGKERK-UHFFFAOYSA-N
XLogP3.21
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione (CID 3856639) is 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione is CC(c1n[nH]c(=S)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BNCKTFLUZGKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18).
What are the key properties of 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.80 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[1-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3856639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).