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

C18H16ClN3OS — CID 4748272

IUPAC3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(C3CC3c3ccc(Cl)cc3)n[nH]c2=S)c1
InChIInChI=1S/C18H16ClN3OS/c1-23-14-4-2-3-13(9-14)22-17(20-21-18(22)24)16-10-15(16)11-5-7-12(19)8-6-11/h2-9,15-16H,10H2,1H3,(H,21,24)
InChIKeyHYWPIDHLCBKOFI-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.86
Rot. Bonds4

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

3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4748272) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4748272
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(C3CC3c3ccc(Cl)cc3)n[nH]c2=S)c1
InChIInChI=1S/C18H16ClN3OS/c1-23-14-4-2-3-13(9-14)22-17(20-21-18(22)24)16-10-15(16)11-5-7-12(19)8-6-11/h2-9,15-16H,10H2,1H3,(H,21,24)
InChIKeyHYWPIDHLCBKOFI-UHFFFAOYSA-N
XLogP4.86
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.86
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 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 4748272) is 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-n2c(C3CC3c3ccc(Cl)cc3)n[nH]c2=S)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HYWPIDHLCBKOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-23-14-4-2-3-13(9-14)22-17(20-21-18(22)24)16-10-15(16)11-5-7-12(19)8-6-11/h2-9,15-16H,10H2,1H3,(H,21,24).
What are the key properties of 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)cyclopropyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4748272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).