1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile

C14H13F3N4O — CID 94945125

IUPAC1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCc1ccc(OCCCn2nnc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O/c1-10-3-5-11(6-4-10)22-8-2-7-21-13(14(15,16)17)12(9-18)19-20-21/h3-6H,2,7-8H2,1H3
InChIKeyQSYIHKSJETWFSR-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile

1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 94945125) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID94945125
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCc1ccc(OCCCn2nnc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O/c1-10-3-5-11(6-4-10)22-8-2-7-21-13(14(15,16)17)12(9-18)19-20-21/h3-6H,2,7-8H2,1H3
InChIKeyQSYIHKSJETWFSR-UHFFFAOYSA-N
XLogP2.95
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.95
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

1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94944982
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641
[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
CID 94945312
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile (CID 94945125) is 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile is Cc1ccc(OCCCn2nnc(C#N)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is QSYIHKSJETWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-10-3-5-11(6-4-10)22-8-2-7-21-13(14(15,16)17)12(9-18)19-20-21/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 310.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94945125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).