1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile

C36H28Cl3F7N10 — CID 126757786

IUPAC1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3cc(C#N)nn3)c2-n2cc(C(F)(F)F)nn2)c1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C36H28Cl3F7N10/c1-17(2)25-12-23(38)9-20(33(25)55-15-29(49-52-55)35(41,42)43)8-19(4)31-32(40)27(39)10-21(34(31)56-16-30(50-53-56)36(44,45)46)7-18(3)26-11-22(37)5-6-28(26)54-14-24(13-47)48-51-54/h5-6,9-12,14-19H,7-8H2,1-4H3
InChIKeyZWXFEPHLRXXHLB-UHFFFAOYSA-N
MW840.03 g/mol
LogP10.25
Rot. Bonds10

About 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile

1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile (PubChem CID 126757786) has the molecular formula C36H28Cl3F7N10 and a molecular weight of 840.03 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile
PubChem CID126757786
Molecular FormulaC36H28Cl3F7N10
Molecular Weight840.03 g/mol
Exact Mass838.15
IUPAC Name1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3cc(C#N)nn3)c2-n2cc(C(F)(F)F)nn2)c1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C36H28Cl3F7N10/c1-17(2)25-12-23(38)9-20(33(25)55-15-29(49-52-55)35(41,42)43)8-19(4)31-32(40)27(39)10-21(34(31)56-16-30(50-53-56)36(44,45)46)7-18(3)26-11-22(37)5-6-28(26)54-14-24(13-47)48-51-54/h5-6,9-12,14-19H,7-8H2,1-4H3
InChIKeyZWXFEPHLRXXHLB-UHFFFAOYSA-N
XLogP10.25
TPSA115.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.03
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile (CID 126757786) is 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile is CC(C)c1cc(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3cc(C#N)nn3)c2-n2cc(C(F)(F)F)nn2)c1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile?
The InChIKey is ZWXFEPHLRXXHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Cl3F7N10/c1-17(2)25-12-23(38)9-20(33(25)55-15-29(49-52-55)35(41,42)43)8-19(4)31-32(40)27(39)10-21(34(31)56-16-30(50-53-56)36(44,45)46)7-18(3)26-11-22(37)5-6-28(26)54-14-24(13-47)48-51-54/h5-6,9-12,14-19H,7-8H2,1-4H3.
What are the key properties of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile?
1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile has a molecular weight of 840.03 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 126757786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).