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

C11H12ClN3S — CID 26435615

IUPAC4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccccc1Cl
InChIInChI=1S/C11H12ClN3S/c1-7(2)10-13-14-11(16)15(10)9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,16)
InChIKeyAIHZWCWYVGFVRR-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.71
Rot. Bonds2

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

4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 26435615) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID26435615
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1ccccc1Cl
InChIInChI=1S/C11H12ClN3S/c1-7(2)10-13-14-11(16)15(10)9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,16)
InChIKeyAIHZWCWYVGFVRR-UHFFFAOYSA-N
XLogP3.71
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.71
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-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 26435615) is 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AIHZWCWYVGFVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7(2)10-13-14-11(16)15(10)9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,16).
What are the key properties of 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 253.76 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 26435615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).