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

C36H27Cl3F5N11 — CID 146396616

IUPAC1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile
SMILESCC(C)c1c(F)c(Cl)cc(CC(C)c2cc(Cl)cc(CC(C)c3c(-n4cc(C#N)nn4)ccc(Cl)c3F)c2-n2cc(C#N)nn2)c1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C36H27Cl3F5N11/c1-17(2)30-33(41)27(39)10-21(35(30)55-16-29(49-52-55)36(42,43)44)7-18(3)25-11-22(37)9-20(34(25)54-15-24(13-46)48-51-54)8-19(4)31-28(6-5-26(38)32(31)40)53-14-23(12-45)47-50-53/h5-6,9-11,14-19H,7-8H2,1-4H3
InChIKeyGRISOSRKEXGYGS-UHFFFAOYSA-N
MW815.04 g/mol
LogP9.25
Rot. Bonds10

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

1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile (PubChem CID 146396616) has the molecular formula C36H27Cl3F5N11 and a molecular weight of 815.04 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile
PubChem CID146396616
Molecular FormulaC36H27Cl3F5N11
Molecular Weight815.04 g/mol
Exact Mass813.14
IUPAC Name1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile
SMILESCC(C)c1c(F)c(Cl)cc(CC(C)c2cc(Cl)cc(CC(C)c3c(-n4cc(C#N)nn4)ccc(Cl)c3F)c2-n2cc(C#N)nn2)c1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C36H27Cl3F5N11/c1-17(2)30-33(41)27(39)10-21(35(30)55-16-29(49-52-55)36(42,43)44)7-18(3)25-11-22(37)9-20(34(25)54-15-24(13-46)48-51-54)8-19(4)31-28(6-5-26(38)32(31)40)53-14-23(12-45)47-50-53/h5-6,9-11,14-19H,7-8H2,1-4H3
InChIKeyGRISOSRKEXGYGS-UHFFFAOYSA-N
XLogP9.25
TPSA139.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]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-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile (CID 146396616) is 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile is CC(C)c1c(F)c(Cl)cc(CC(C)c2cc(Cl)cc(CC(C)c3c(-n4cc(C#N)nn4)ccc(Cl)c3F)c2-n2cc(C#N)nn2)c1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
The InChIKey is GRISOSRKEXGYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl3F5N11/c1-17(2)30-33(41)27(39)10-21(35(30)55-16-29(49-52-55)36(42,43)44)7-18(3)25-11-22(37)9-20(34(25)54-15-24(13-46)48-51-54)8-19(4)31-28(6-5-26(38)32(31)40)53-14-23(12-45)47-50-53/h5-6,9-11,14-19H,7-8H2,1-4H3.
What are the key properties of 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile has a molecular weight of 815.04 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-[5-chloro-3-[1-[5-chloro-4-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]propan-2-yl]-2-(4-cyanotriazol-1-yl)phenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile is sourced from PubChem (CID 146396616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).