4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C18H15ClF3N3O3S — CID 1396578

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H15ClF3N3O3S/c1-26-13-6-9(7-14(27-2)15(13)28-3)16-23-24-17(29)25(16)12-8-10(18(20,21)22)4-5-11(12)19/h4-8H,1-3H3,(H,24,29)
InChIKeyVYFNERBLMCKEOZ-UHFFFAOYSA-N
MW445.85 g/mol
LogP5.29
Rot. Bonds5

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1396578) has the molecular formula C18H15ClF3N3O3S and a molecular weight of 445.85 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1396578
Molecular FormulaC18H15ClF3N3O3S
Molecular Weight445.85 g/mol
Exact Mass445.05
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H15ClF3N3O3S/c1-26-13-6-9(7-14(27-2)15(13)28-3)16-23-24-17(29)25(16)12-8-10(18(20,21)22)4-5-11(12)19/h4-8H,1-3H3,(H,24,29)
InChIKeyVYFNERBLMCKEOZ-UHFFFAOYSA-N
XLogP5.29
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1396578) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VYFNERBLMCKEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3S/c1-26-13-6-9(7-14(27-2)15(13)28-3)16-23-24-17(29)25(16)12-8-10(18(20,21)22)4-5-11(12)19/h4-8H,1-3H3,(H,24,29).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 445.85 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1396578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).