5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile

C16H18N4O2 — CID 82209641

IUPAC5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
SMILESCOc1ccc(OCCCn2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C16H18N4O2/c1-21-13-5-7-14(8-6-13)22-10-2-9-20-16(12-3-4-12)15(11-17)18-19-20/h5-8,12H,2-4,9-10H2,1H3
InChIKeyJENLTAVYHLKSOH-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.50
Rot. Bonds7

About 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile

5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile (PubChem CID 82209641) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
PubChem CID82209641
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
SMILESCOc1ccc(OCCCn2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C16H18N4O2/c1-21-13-5-7-14(8-6-13)22-10-2-9-20-16(12-3-4-12)15(11-17)18-19-20/h5-8,12H,2-4,9-10H2,1H3
InChIKeyJENLTAVYHLKSOH-UHFFFAOYSA-N
XLogP2.50
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile
CID 24604239
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-[2-(4-chlorophenoxy)ethyl]-5-cyclopropyltriazol-4-amine
CID 79548359
5-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 82204197

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile?
The IUPAC name of 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile (CID 82209641) is 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile?
The canonical SMILES for 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile is COc1ccc(OCCCn2nnc(C#N)c2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile?
The InChIKey is JENLTAVYHLKSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-21-13-5-7-14(8-6-13)22-10-2-9-20-16(12-3-4-12)15(11-17)18-19-20/h5-8,12H,2-4,9-10H2,1H3.
What are the key properties of 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile?
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile is sourced from PubChem (CID 82209641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).