4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H11Cl2N3S — CID 40636957

IUPAC4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3S/c1-6(2)10-14-15-11(17)16(10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,15,17)
InChIKeyKTFXUSIDQGLGNJ-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.36
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 40636957) has the molecular formula C11H11Cl2N3S and a molecular weight of 288.20 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID40636957
Molecular FormulaC11H11Cl2N3S
Molecular Weight288.20 g/mol
Exact Mass287.01
IUPAC Name4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3S/c1-6(2)10-14-15-11(17)16(10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,15,17)
InChIKeyKTFXUSIDQGLGNJ-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 40636957) is 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KTFXUSIDQGLGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3S/c1-6(2)10-14-15-11(17)16(10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,15,17).
What are the key properties of 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.20 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40636957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).