5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile

C19H18N4O — CID 94945090

IUPAC5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2CCCOc2ccccc2)cc1
InChIInChI=1S/C19H18N4O/c1-15-8-10-16(11-9-15)19-18(14-20)21-22-23(19)12-5-13-24-17-6-3-2-4-7-17/h2-4,6-11H,5,12-13H2,1H3
InChIKeyKUAKKEOLBNAEGP-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.59
Rot. Bonds6

About 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile

5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile (PubChem CID 94945090) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
PubChem CID94945090
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2CCCOc2ccccc2)cc1
InChIInChI=1S/C19H18N4O/c1-15-8-10-16(11-9-15)19-18(14-20)21-22-23(19)12-5-13-24-17-6-3-2-4-7-17/h2-4,6-11H,5,12-13H2,1H3
InChIKeyKUAKKEOLBNAEGP-UHFFFAOYSA-N
XLogP3.59
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile
CID 94945251
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile
CID 174050352

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile (CID 94945090) is 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2CCCOc2ccccc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile?
The InChIKey is KUAKKEOLBNAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-15-8-10-16(11-9-15)19-18(14-20)21-22-23(19)12-5-13-24-17-6-3-2-4-7-17/h2-4,6-11H,5,12-13H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile?
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile is sourced from PubChem (CID 94945090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).