4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C18H13F6N3OS — CID 2797302

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F6N3OS/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)27-15(25-26-16(27)29)6-3-10-1-4-14(28)5-2-10/h1-2,4-5,7-9,28H,3,6H2,(H,26,29)
InChIKeyQEXDNHQSIWTMNH-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.46
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2797302) has the molecular formula C18H13F6N3OS and a molecular weight of 433.38 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2797302
Molecular FormulaC18H13F6N3OS
Molecular Weight433.38 g/mol
Exact Mass433.07
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F6N3OS/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)27-15(25-26-16(27)29)6-3-10-1-4-14(28)5-2-10/h1-2,4-5,7-9,28H,3,6H2,(H,26,29)
InChIKeyQEXDNHQSIWTMNH-UHFFFAOYSA-N
XLogP5.46
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.46
H-Bond Donors ≤ 52
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 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2797302) is 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(CCc2n[nH]c(=S)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QEXDNHQSIWTMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3OS/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)27-15(25-26-16(27)29)6-3-10-1-4-14(28)5-2-10/h1-2,4-5,7-9,28H,3,6H2,(H,26,29).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 433.38 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).