(1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone

C27H25N3O3 — CID 57334714

IUPAC(1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone
SMILESC=CCc1ccc(OC)c(-c2ccc(OC)c(C(=O)c3cn(Cc4ccccc4)nn3)c2)c1
InChIInChI=1S/C27H25N3O3/c1-4-8-19-11-13-25(32-2)22(15-19)21-12-14-26(33-3)23(16-21)27(31)24-18-30(29-28-24)17-20-9-6-5-7-10-20/h4-7,9-16,18H,1,8,17H2,2-3H3
InChIKeyWMMLWTLANFKTJT-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.97
Rot. Bonds9

About (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone

(1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone (PubChem CID 57334714) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone
PubChem CID57334714
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone
SMILESC=CCc1ccc(OC)c(-c2ccc(OC)c(C(=O)c3cn(Cc4ccccc4)nn3)c2)c1
InChIInChI=1S/C27H25N3O3/c1-4-8-19-11-13-25(32-2)22(15-19)21-12-14-26(33-3)23(16-21)27(31)24-18-30(29-28-24)17-20-9-6-5-7-10-20/h4-7,9-16,18H,1,8,17H2,2-3H3
InChIKeyWMMLWTLANFKTJT-UHFFFAOYSA-N
XLogP4.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-Hydroxyphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681514
2-[4-[4-[1-[2-[Benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
CID 71724582
2-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 24789335
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
(2-Methoxyphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681679
2-[[1-[(3-Methylphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
CID 168287970
2-(Aminomethyl)-6-(1-benzyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484796
1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-one
CID 52911101
N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k1)
CID 123131725
4-methyl-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k2)
CID 123131726
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpropanamide (Az1k4)
CID 123131728
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)propanamide (Az1k5)
CID 123131729

Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone?
The IUPAC name of (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone (CID 57334714) is (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone.
What is the SMILES notation for (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone?
The canonical SMILES for (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone is C=CCc1ccc(OC)c(-c2ccc(OC)c(C(=O)c3cn(Cc4ccccc4)nn3)c2)c1.
What is the InChIKey of (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone?
The InChIKey is WMMLWTLANFKTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-4-8-19-11-13-25(32-2)22(15-19)21-12-14-26(33-3)23(16-21)27(31)24-18-30(29-28-24)17-20-9-6-5-7-10-20/h4-7,9-16,18H,1,8,17H2,2-3H3.
What are the key properties of (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone?
(1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone has a molecular weight of 439.52 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone is sourced from PubChem (CID 57334714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).