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

C11H10ClN3S — CID 2730257

IUPAC4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3S/c12-8-2-1-3-9(6-8)15-10(7-4-5-7)13-14-11(15)16/h1-3,6-7H,4-5H2,(H,14,16)
InChIKeyQHMAUPWNJXWQPE-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.46
Rot. Bonds2

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

4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 2730257) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID2730257
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3S/c12-8-2-1-3-9(6-8)15-10(7-4-5-7)13-14-11(15)16/h1-3,6-7H,4-5H2,(H,14,16)
InChIKeyQHMAUPWNJXWQPE-UHFFFAOYSA-N
XLogP3.46
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.46
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-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 2730257) is 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QHMAUPWNJXWQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c12-8-2-1-3-9(6-8)15-10(7-4-5-7)13-14-11(15)16/h1-3,6-7H,4-5H2,(H,14,16).
What are the key properties of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.74 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2730257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).