1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile

C17H15N5O — CID 82209185

IUPAC1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
SMILESCc1ccc(OCCn2nnc(C#N)c2-c2ccncc2)cc1
InChIInChI=1S/C17H15N5O/c1-13-2-4-15(5-3-13)23-11-10-22-17(16(12-18)20-21-22)14-6-8-19-9-7-14/h2-9H,10-11H2,1H3
InChIKeyTWCMJDSQMCXTQZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile

1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile (PubChem CID 82209185) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
PubChem CID82209185
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
SMILESCc1ccc(OCCn2nnc(C#N)c2-c2ccncc2)cc1
InChIInChI=1S/C17H15N5O/c1-13-2-4-15(5-3-13)23-11-10-22-17(16(12-18)20-21-22)14-6-8-19-9-7-14/h2-9H,10-11H2,1H3
InChIKeyTWCMJDSQMCXTQZ-UHFFFAOYSA-N
XLogP2.60
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
[1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazol-4-yl]methanol
CID 94944919
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94944920
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile (CID 82209185) is 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile is Cc1ccc(OCCn2nnc(C#N)c2-c2ccncc2)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile?
The InChIKey is TWCMJDSQMCXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-13-2-4-15(5-3-13)23-11-10-22-17(16(12-18)20-21-22)14-6-8-19-9-7-14/h2-9H,10-11H2,1H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile?
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile is sourced from PubChem (CID 82209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).