5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile

C13H9N5OS — CID 82220860

IUPAC5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2nccs2)c1COc1ccccc1
InChIInChI=1S/C13H9N5OS/c14-8-11-12(9-19-10-4-2-1-3-5-10)18(17-16-11)13-15-6-7-20-13/h1-7H,9H2
InChIKeyIPOSMVREYGGUTD-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.17
Rot. Bonds4

About 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile

5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile (PubChem CID 82220860) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
PubChem CID82220860
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2nccs2)c1COc1ccccc1
InChIInChI=1S/C13H9N5OS/c14-8-11-12(9-19-10-4-2-1-3-5-10)18(17-16-11)13-15-6-7-20-13/h1-7H,9H2
InChIKeyIPOSMVREYGGUTD-UHFFFAOYSA-N
XLogP2.17
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile
CID 94962966
5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220819
[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962601
5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962579
1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile
CID 94962586
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874
1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82197088
5-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82221199
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951
5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962569

Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile (CID 82220860) is 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile is N#Cc1nnn(-c2nccs2)c1COc1ccccc1.
What is the InChIKey of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is IPOSMVREYGGUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c14-8-11-12(9-19-10-4-2-1-3-5-10)18(17-16-11)13-15-6-7-20-13/h1-7H,9H2.
What are the key properties of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile?
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 283.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82220860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).