1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one

C30H26N4O — CID 159230522

IUPAC1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one
SMILESO=C(CCCc1ccc(Cn2cc(-c3cccnc3)nn2)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C30H26N4O/c35-30(28-13-5-4-12-27(28)25-9-2-1-3-10-25)14-6-8-23-15-17-24(18-16-23)21-34-22-29(32-33-34)26-11-7-19-31-20-26/h1-5,7,9-13,15-20,22H,6,8,14,21H2
InChIKeyKSVMJBRPCUQVHL-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.26
Rot. Bonds9

About 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one

1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one (PubChem CID 159230522) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one
PubChem CID159230522
Molecular FormulaC30H26N4O
Molecular Weight458.57 g/mol
Exact Mass458.21
IUPAC Name1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one
SMILESO=C(CCCc1ccc(Cn2cc(-c3cccnc3)nn2)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C30H26N4O/c35-30(28-13-5-4-12-27(28)25-9-2-1-3-10-25)14-6-8-23-15-17-24(18-16-23)21-34-22-29(32-33-34)26-11-7-19-31-20-26/h1-5,7,9-13,15-20,22H,6,8,14,21H2
InChIKeyKSVMJBRPCUQVHL-UHFFFAOYSA-N
XLogP6.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
CID 86305276
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
4-(4-phenylphenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 58316530
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328
2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385432
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
CID 160699416
3-[1-(methylsulfanylmethyl)triazol-4-yl]pyridine
CID 132850274
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one?
The IUPAC name of 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one (CID 159230522) is 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one.
What is the SMILES notation for 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one?
The canonical SMILES for 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one is O=C(CCCc1ccc(Cn2cc(-c3cccnc3)nn2)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one?
The InChIKey is KSVMJBRPCUQVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O/c35-30(28-13-5-4-12-27(28)25-9-2-1-3-10-25)14-6-8-23-15-17-24(18-16-23)21-34-22-29(32-33-34)26-11-7-19-31-20-26/h1-5,7,9-13,15-20,22H,6,8,14,21H2.
What are the key properties of 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one?
1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one has a molecular weight of 458.57 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one is sourced from PubChem (CID 159230522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).