3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione

C19H19Cl2N3OS — CID 17371650

IUPAC3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCCOc3ccc(Cl)cc3C)n[nH]c2=S)cc1Cl
InChIInChI=1S/C19H19Cl2N3OS/c1-12-5-7-15(11-16(12)21)24-18(22-23-19(24)26)4-3-9-25-17-8-6-14(20)10-13(17)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)
InChIKeyHSXCCXNQBSHEKY-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.87
Rot. Bonds6

About 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17371650) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17371650
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCCOc3ccc(Cl)cc3C)n[nH]c2=S)cc1Cl
InChIInChI=1S/C19H19Cl2N3OS/c1-12-5-7-15(11-16(12)21)24-18(22-23-19(24)26)4-3-9-25-17-8-6-14(20)10-13(17)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)
InChIKeyHSXCCXNQBSHEKY-UHFFFAOYSA-N
XLogP5.87
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 17371650) is 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CCCOc3ccc(Cl)cc3C)n[nH]c2=S)cc1Cl.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HSXCCXNQBSHEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-12-5-7-15(11-16(12)21)24-18(22-23-19(24)26)4-3-9-25-17-8-6-14(20)10-13(17)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26).
What are the key properties of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 408.35 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).