4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole

C18H13F6N3S — CID 135350389

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole
SMILESCCSc1ccccc1-n1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H13F6N3S/c1-2-28-16-6-4-3-5-15(16)27-10-14(25-26-27)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h3-10H,2H2,1H3
InChIKeyAUHNXWQOMHGFOO-UHFFFAOYSA-N
MW417.38 g/mol
LogP6.08
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole

4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole (PubChem CID 135350389) has the molecular formula C18H13F6N3S and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole
PubChem CID135350389
Molecular FormulaC18H13F6N3S
Molecular Weight417.38 g/mol
Exact Mass417.07
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole
SMILESCCSc1ccccc1-n1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H13F6N3S/c1-2-28-16-6-4-3-5-15(16)27-10-14(25-26-27)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h3-10H,2H2,1H3
InChIKeyAUHNXWQOMHGFOO-UHFFFAOYSA-N
XLogP6.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
CID 134595379
2-(2-ethylsulfanylphenyl)-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 118871975
4-(3-chlorophenyl)-1-(2-methylphenyl)triazole
CID 20977557
2-(2-ethylsulfanylphenyl)-6-methylindazole
CID 118200940
2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine
CID 122389020
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
1-naphthalen-1-yl-4-phenyltriazole
CID 78136552
1-(2,5-dibromophenyl)-4-phenyltriazole
CID 141406964
7-bromo-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine
CID 118973263
4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
CID 156622233
N-[4-[1-(2-ethylphenyl)triazol-4-yl]phenyl]acetamide
CID 175753462
5-phenyl-10-[2-[4-[3-[1-[2-(10-phenylphenazin-5-yl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]phenazine
CID 118303670

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole (CID 135350389) is 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole is CCSc1ccccc1-n1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole?
The InChIKey is AUHNXWQOMHGFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3S/c1-2-28-16-6-4-3-5-15(16)27-10-14(25-26-27)11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h3-10H,2H2,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole?
4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole has a molecular weight of 417.38 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole is sourced from PubChem (CID 135350389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).