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

C20H22ClN3O3S — CID 17371642

IUPAC3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(CCCOc3ccc(Cl)cc3C)n[nH]c2=S)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-13-11-14(21)6-8-16(13)27-10-4-5-19-22-23-20(28)24(19)15-7-9-17(25-2)18(12-15)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,28)
InChIKeyYLSLMXOJKPDLPP-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.92
Rot. Bonds8

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

3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17371642) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17371642
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(CCCOc3ccc(Cl)cc3C)n[nH]c2=S)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-13-11-14(21)6-8-16(13)27-10-4-5-19-22-23-20(28)24(19)15-7-9-17(25-2)18(12-15)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,28)
InChIKeyYLSLMXOJKPDLPP-UHFFFAOYSA-N
XLogP4.92
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 17371642) is 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(CCCOc3ccc(Cl)cc3C)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YLSLMXOJKPDLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13-11-14(21)6-8-16(13)27-10-4-5-19-22-23-20(28)24(19)15-7-9-17(25-2)18(12-15)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,28).
What are the key properties of 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 419.93 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17371642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).