1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol

C38H28N6O2 — CID 102291157

IUPAC1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol
SMILESOc1c(Cn2cc(-c3ccccc3)nn2)cc2ccccc2c1-c1c(O)c(Cn2cc(-c3ccccc3)nn2)cc2ccccc12
InChIInChI=1S/C38H28N6O2/c45-37-29(21-43-23-33(39-41-43)25-11-3-1-4-12-25)19-27-15-7-9-17-31(27)35(37)36-32-18-10-8-16-28(32)20-30(38(36)46)22-44-24-34(40-42-44)26-13-5-2-6-14-26/h1-20,23-24,45-46H,21-22H2
InChIKeyQAYLUNKOGDLZQG-UHFFFAOYSA-N
MW600.68 g/mol
LogP7.68
Rot. Bonds7

About 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol

1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol (PubChem CID 102291157) has the molecular formula C38H28N6O2 and a molecular weight of 600.68 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol
PubChem CID102291157
Molecular FormulaC38H28N6O2
Molecular Weight600.68 g/mol
Exact Mass600.23
IUPAC Name1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol
SMILESOc1c(Cn2cc(-c3ccccc3)nn2)cc2ccccc2c1-c1c(O)c(Cn2cc(-c3ccccc3)nn2)cc2ccccc12
InChIInChI=1S/C38H28N6O2/c45-37-29(21-43-23-33(39-41-43)25-11-3-1-4-12-25)19-27-15-7-9-17-31(27)35(37)36-32-18-10-8-16-28(32)20-30(38(36)46)22-44-24-34(40-42-44)26-13-5-2-6-14-26/h1-20,23-24,45-46H,21-22H2
InChIKeyQAYLUNKOGDLZQG-UHFFFAOYSA-N
XLogP7.68
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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CID 11993966
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[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
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1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole
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1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-naphthalen-1-yl-4-phenyltriazole
CID 78136552
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CID 50999013
3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
CID 51355427
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CID 44818765
2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol
CID 137350411
5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 24750066

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol (CID 102291157) is 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol is Oc1c(Cn2cc(-c3ccccc3)nn2)cc2ccccc2c1-c1c(O)c(Cn2cc(-c3ccccc3)nn2)cc2ccccc12.
What is the InChIKey of 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol?
The InChIKey is QAYLUNKOGDLZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6O2/c45-37-29(21-43-23-33(39-41-43)25-11-3-1-4-12-25)19-27-15-7-9-17-31(27)35(37)36-32-18-10-8-16-28(32)20-30(38(36)46)22-44-24-34(40-42-44)26-13-5-2-6-14-26/h1-20,23-24,45-46H,21-22H2.
What are the key properties of 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol?
1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol has a molecular weight of 600.68 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol is sourced from PubChem (CID 102291157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).