1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile

C14H13N5O — CID 82206562

IUPAC1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
SMILESCc1ccc(C)c(OCc2c(C#N)nnn2CC#N)c1
InChIInChI=1S/C14H13N5O/c1-10-3-4-11(2)14(7-10)20-9-13-12(8-16)17-18-19(13)6-5-15/h3-4,7H,6,9H2,1-2H3
InChIKeyGDHCTMYJYKMVAS-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.87
Rot. Bonds4

About 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile

1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile (PubChem CID 82206562) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
PubChem CID82206562
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
SMILESCc1ccc(C)c(OCc2c(C#N)nnn2CC#N)c1
InChIInChI=1S/C14H13N5O/c1-10-3-4-11(2)14(7-10)20-9-13-12(8-16)17-18-19(13)6-5-15/h3-4,7H,6,9H2,1-2H3
InChIKeyGDHCTMYJYKMVAS-UHFFFAOYSA-N
XLogP1.87
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile
CID 82207381
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
[5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazol-4-yl]methanol
CID 82207380
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine
CID 94944132
[5-[(2,5-dimethylphenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204642
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
CID 39151486
1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
CID 94944092
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
CID 82208348

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile (CID 82206562) is 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile is Cc1ccc(C)c(OCc2c(C#N)nnn2CC#N)c1.
What is the InChIKey of 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile?
The InChIKey is GDHCTMYJYKMVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-10-3-4-11(2)14(7-10)20-9-13-12(8-16)17-18-19(13)6-5-15/h3-4,7H,6,9H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile?
1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82206562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).