1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole

C19H21N3O — CID 22009834

IUPAC1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
SMILESc1ccc(COc2ccc(CCCCn3cncn3)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-2-7-18(8-3-1)14-23-19-11-9-17(10-12-19)6-4-5-13-22-16-20-15-21-22/h1-3,7-12,15-16H,4-6,13-14H2
InChIKeyIRDZXNYCKYIDOG-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.88
Rot. Bonds8

About 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole

1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole (PubChem CID 22009834) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
PubChem CID22009834
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
SMILESc1ccc(COc2ccc(CCCCn3cncn3)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-2-7-18(8-3-1)14-23-19-11-9-17(10-12-19)6-4-5-13-22-16-20-15-21-22/h1-3,7-12,15-16H,4-6,13-14H2
InChIKeyIRDZXNYCKYIDOG-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
CID 2199997
5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 22009747
1-(3-fluoropropyl)-4-phenylmethoxybenzene
CID 83932928
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
lithium 3-(4-phenylmethoxyphenyl)propan-1-olate
CID 70590872
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
1-[cyclopropyl-(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole
CID 72705832
1-[2-[2-(4-phenylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199683
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole (CID 22009834) is 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole is c1ccc(COc2ccc(CCCCn3cncn3)cc2)cc1.
What is the InChIKey of 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole?
The InChIKey is IRDZXNYCKYIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-2-7-18(8-3-1)14-23-19-11-9-17(10-12-19)6-4-5-13-22-16-20-15-21-22/h1-3,7-12,15-16H,4-6,13-14H2.
What are the key properties of 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole?
1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole has a molecular weight of 307.40 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole is sourced from PubChem (CID 22009834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).