1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile

C35H28Cl4FN11 — CID 135200522

IUPAC1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3cc(Cl)nn3)c2-n2cc(C#N)nn2)c1-n1cc(C#N)nn1
InChIInChI=1S/C35H28Cl4FN11/c1-18(2)27-12-24(37)9-21(34(27)50-15-25(13-41)43-46-50)8-20(4)32-33(40)29(38)10-22(35(32)51-16-26(14-42)44-47-51)7-19(3)28-11-23(36)5-6-30(28)49-17-31(39)45-48-49/h5-6,9-12,15-20H,7-8H2,1-4H3
InChIKeyOFOPSFJPTMGKOL-UHFFFAOYSA-N
MW763.50 g/mol
LogP8.74
Rot. Bonds10

About 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile

1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile (PubChem CID 135200522) has the molecular formula C35H28Cl4FN11 and a molecular weight of 763.50 g/mol. Its IUPAC name is 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile
PubChem CID135200522
Molecular FormulaC35H28Cl4FN11
Molecular Weight763.50 g/mol
Exact Mass761.13
IUPAC Name1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3cc(Cl)nn3)c2-n2cc(C#N)nn2)c1-n1cc(C#N)nn1
InChIInChI=1S/C35H28Cl4FN11/c1-18(2)27-12-24(37)9-21(34(27)50-15-25(13-41)43-46-50)8-20(4)32-33(40)29(38)10-22(35(32)51-16-26(14-42)44-47-51)7-19(3)28-11-23(36)5-6-30(28)49-17-31(39)45-48-49/h5-6,9-12,15-20H,7-8H2,1-4H3
InChIKeyOFOPSFJPTMGKOL-UHFFFAOYSA-N
XLogP8.74
TPSA139.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.50
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]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-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile (CID 135200522) is 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile is CC(C)c1cc(Cl)cc(CC(C)c2c(F)c(Cl)cc(CC(C)c3cc(Cl)ccc3-n3cc(Cl)nn3)c2-n2cc(C#N)nn2)c1-n1cc(C#N)nn1.
What is the InChIKey of 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
The InChIKey is OFOPSFJPTMGKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl4FN11/c1-18(2)27-12-24(37)9-21(34(27)50-15-25(13-41)43-46-50)8-20(4)32-33(40)29(38)10-22(35(32)51-16-26(14-42)44-47-51)7-19(3)28-11-23(36)5-6-30(28)49-17-31(39)45-48-49/h5-6,9-12,15-20H,7-8H2,1-4H3.
What are the key properties of 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile?
1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile has a molecular weight of 763.50 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]propyl]-2-[1-[5-chloro-2-(4-cyanotriazol-1-yl)-3-propan-2-ylphenyl]propan-2-yl]-3-fluorophenyl]triazole-4-carbonitrile is sourced from PubChem (CID 135200522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).