1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile

C14H10FN5O — CID 17462539

IUPAC1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1c(Cn2cnc(C#N)n2)noc1-c1ccc(F)cc1
InChIInChI=1S/C14H10FN5O/c1-9-12(7-20-8-17-13(6-16)18-20)19-21-14(9)10-2-4-11(15)5-3-10/h2-5,8H,7H2,1H3
InChIKeyLVIJAMNLSQNSOH-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.30
Rot. Bonds3

About 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile

1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 17462539) has the molecular formula C14H10FN5O and a molecular weight of 283.27 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID17462539
Molecular FormulaC14H10FN5O
Molecular Weight283.27 g/mol
Exact Mass283.09
IUPAC Name1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1c(Cn2cnc(C#N)n2)noc1-c1ccc(F)cc1
InChIInChI=1S/C14H10FN5O/c1-9-12(7-20-8-17-13(6-16)18-20)19-21-14(9)10-2-4-11(15)5-3-10/h2-5,8H,7H2,1H3
InChIKeyLVIJAMNLSQNSOH-UHFFFAOYSA-N
XLogP2.30
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile (CID 17462539) is 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile is Cc1c(Cn2cnc(C#N)n2)noc1-c1ccc(F)cc1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is LVIJAMNLSQNSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O/c1-9-12(7-20-8-17-13(6-16)18-20)19-21-14(9)10-2-4-11(15)5-3-10/h2-5,8H,7H2,1H3.
What are the key properties of 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 283.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 17462539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).