3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile

C14H11N5O — CID 71930266

IUPAC3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1Cc1ccon1
InChIInChI=1S/C14H11N5O/c1-10-16-17-14(12-4-2-3-11(7-12)8-15)19(10)9-13-5-6-20-18-13/h2-7H,9H2,1H3
InChIKeyGONJPRISBWACMU-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.16
Rot. Bonds3

About 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile

3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 71930266) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID71930266
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1Cc1ccon1
InChIInChI=1S/C14H11N5O/c1-10-16-17-14(12-4-2-3-11(7-12)8-15)19(10)9-13-5-6-20-18-13/h2-7H,9H2,1H3
InChIKeyGONJPRISBWACMU-UHFFFAOYSA-N
XLogP2.16
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
CID 75378703
3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 112593670
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 139230149
3-[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
CID 155910347
3-(5-amino-1-butyl-2-methylimidazol-4-yl)benzonitrile
CID 62226177
3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
CID 115398767
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
CID 23465061
3-[5-[[3-(2-methoxy-4-pyridinyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 11509874
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362
3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
CID 122190595

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile (CID 71930266) is 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile is Cc1nnc(-c2cccc(C#N)c2)n1Cc1ccon1.
What is the InChIKey of 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is GONJPRISBWACMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-10-16-17-14(12-4-2-3-11(7-12)8-15)19(10)9-13-5-6-20-18-13/h2-7H,9H2,1H3.
What are the key properties of 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile?
3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 265.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 71930266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).