1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile

C17H13FN4O — CID 82197088

IUPAC1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
SMILESCc1ccc(OCc2c(C#N)nnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C17H13FN4O/c1-12-5-7-15(8-6-12)23-11-17-16(10-19)20-21-22(17)14-4-2-3-13(18)9-14/h2-9H,11H2,1H3
InChIKeyJCGHRYSYDLLNSQ-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile

1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile (PubChem CID 82197088) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
PubChem CID82197088
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
SMILESCc1ccc(OCc2c(C#N)nnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C17H13FN4O/c1-12-5-7-15(8-6-12)23-11-17-16(10-19)20-21-22(17)14-4-2-3-13(18)9-14/h2-9H,11H2,1H3
InChIKeyJCGHRYSYDLLNSQ-UHFFFAOYSA-N
XLogP3.17
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
[1-(3-fluorophenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 82197074
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-(3,4-difluorophenyl)-1-(3-fluorophenyl)triazole-4-carbonitrile
CID 82197102
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
[1-(3-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 56686728
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile
CID 94962966
4-(chloromethyl)-1-(3-fluorophenyl)-5-methyltriazole
CID 56769520
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200853

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
The IUPAC name of 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile (CID 82197088) is 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
The canonical SMILES for 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile is Cc1ccc(OCc2c(C#N)nnn2-c2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
The InChIKey is JCGHRYSYDLLNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-12-5-7-15(8-6-12)23-11-17-16(10-19)20-21-22(17)14-4-2-3-13(18)9-14/h2-9H,11H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82197088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).