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

C18H16ClN3S — CID 4744972

IUPAC3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C3CC3c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H16ClN3S/c1-11-2-8-14(9-3-11)22-17(20-21-18(22)23)16-10-15(16)12-4-6-13(19)7-5-12/h2-9,15-16H,10H2,1H3,(H,21,23)
InChIKeyRHXMARFAJZENTK-UHFFFAOYSA-N
MW341.87 g/mol
LogP5.16
Rot. Bonds3

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

3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4744972) has the molecular formula C18H16ClN3S and a molecular weight of 341.87 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4744972
Molecular FormulaC18H16ClN3S
Molecular Weight341.87 g/mol
Exact Mass341.08
IUPAC Name3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C3CC3c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H16ClN3S/c1-11-2-8-14(9-3-11)22-17(20-21-18(22)23)16-10-15(16)12-4-6-13(19)7-5-12/h2-9,15-16H,10H2,1H3,(H,21,23)
InChIKeyRHXMARFAJZENTK-UHFFFAOYSA-N
XLogP5.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.87
LogP ≤ 55.16
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 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 4744972) is 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(C3CC3c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RHXMARFAJZENTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S/c1-11-2-8-14(9-3-11)22-17(20-21-18(22)23)16-10-15(16)12-4-6-13(19)7-5-12/h2-9,15-16H,10H2,1H3,(H,21,23).
What are the key properties of 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 341.87 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4744972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).