4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline

C40H30BrF2N9 — CID 159805684

IUPAC4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H18FN5.C19H12BrFN4/c1-26(2)18-7-9-19(10-8-18)27-21(16-11-13-23-14-12-16)20(24-25-27)15-3-5-17(22)6-4-15;20-15-3-7-17(8-4-15)25-19(14-9-11-22-12-10-14)18(23-24-25)13-1-5-16(21)6-2-13/h3-14H,1-2H3;1-12H
InChIKeyNKIYSTPVDHYRTF-UHFFFAOYSA-N
MW754.64 g/mol
LogP9.10
Rot. Bonds7

About 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline

4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline (PubChem CID 159805684) has the molecular formula C40H30BrF2N9 and a molecular weight of 754.64 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline
PubChem CID159805684
Molecular FormulaC40H30BrF2N9
Molecular Weight754.64 g/mol
Exact Mass753.18
IUPAC Name4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H18FN5.C19H12BrFN4/c1-26(2)18-7-9-19(10-8-18)27-21(16-11-13-23-14-12-16)20(24-25-27)15-3-5-17(22)6-4-15;20-15-3-7-17(8-4-15)25-19(14-9-11-22-12-10-14)18(23-24-25)13-1-5-16(21)6-2-13/h3-14H,1-2H3;1-12H
InChIKeyNKIYSTPVDHYRTF-UHFFFAOYSA-N
XLogP9.10
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline (CID 159805684) is 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline?
The InChIKey is NKIYSTPVDHYRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5.C19H12BrFN4/c1-26(2)18-7-9-19(10-8-18)27-21(16-11-13-23-14-12-16)20(24-25-27)15-3-5-17(22)6-4-15;20-15-3-7-17(8-4-15)25-19(14-9-11-22-12-10-14)18(23-24-25)13-1-5-16(21)6-2-13/h3-14H,1-2H3;1-12H.
What are the key properties of 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline?
4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline has a molecular weight of 754.64 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 159805684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).