(Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol

C26H18ClF6N3O — CID 142823186

IUPAC(Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol
SMILESOC(/C=C\c1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C26H18ClF6N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-14,22,37H,15H2/b11-10-
InChIKeyWDIYWGRIYFWTRZ-KHPPLWFESA-N
MW537.89 g/mol
LogP7.43
Rot. Bonds6

About (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol

(Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol (PubChem CID 142823186) has the molecular formula C26H18ClF6N3O and a molecular weight of 537.89 g/mol. Its IUPAC name is (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol
PubChem CID142823186
Molecular FormulaC26H18ClF6N3O
Molecular Weight537.89 g/mol
Exact Mass537.10
IUPAC Name(Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol
SMILESOC(/C=C\c1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C26H18ClF6N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-14,22,37H,15H2/b11-10-
InChIKeyWDIYWGRIYFWTRZ-KHPPLWFESA-N
XLogP7.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.89
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol?
The IUPAC name of (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol (CID 142823186) is (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol.
What is the SMILES notation for (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol?
The canonical SMILES for (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol is OC(/C=C\c1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol?
The InChIKey is WDIYWGRIYFWTRZ-KHPPLWFESA-N. The full InChI is InChI=1S/C26H18ClF6N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-14,22,37H,15H2/b11-10-.
What are the key properties of (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol?
(Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol has a molecular weight of 537.89 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-chlorophenyl)prop-2-en-1-ol is sourced from PubChem (CID 142823186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).