2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile

C15H8Cl2F3N7 — CID 54182175

IUPAC2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H8Cl2F3N7/c16-10-3-8(15(18,19)20)4-11(17)14(10)27-25-7-9(26-27)1-2-24-13(6-22)12(23)5-21/h2-4,7H,1,23H2/b13-12?,24-2+
InChIKeyPCOMHUDNQBIMCT-FLPQDRKMSA-N
MW414.18 g/mol
LogP3.42
Rot. Bonds4

About 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile

2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile (PubChem CID 54182175) has the molecular formula C15H8Cl2F3N7 and a molecular weight of 414.18 g/mol. Its IUPAC name is 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile
PubChem CID54182175
Molecular FormulaC15H8Cl2F3N7
Molecular Weight414.18 g/mol
Exact Mass413.02
IUPAC Name2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H8Cl2F3N7/c16-10-3-8(15(18,19)20)4-11(17)14(10)27-25-7-9(26-27)1-2-24-13(6-22)12(23)5-21/h2-4,7H,1,23H2/b13-12?,24-2+
InChIKeyPCOMHUDNQBIMCT-FLPQDRKMSA-N
XLogP3.42
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile (CID 54182175) is 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile is N#CC(N)=C(C#N)/N=C/Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile?
The InChIKey is PCOMHUDNQBIMCT-FLPQDRKMSA-N. The full InChI is InChI=1S/C15H8Cl2F3N7/c16-10-3-8(15(18,19)20)4-11(17)14(10)27-25-7-9(26-27)1-2-24-13(6-22)12(23)5-21/h2-4,7H,1,23H2/b13-12?,24-2+.
What are the key properties of 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile?
2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile has a molecular weight of 414.18 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile is sourced from PubChem (CID 54182175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).