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

C18H15ClFN5O — CID 122478615

IUPAC5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1nc(-c2ccc(F)c(Cl)c2)oc1C1CCCCC1
InChIInChI=1S/C18H15ClFN5O/c19-12-8-11(6-7-13(12)20)18-22-16(15-14(9-21)23-25-24-15)17(26-18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,23,24,25)
InChIKeyBPNYLIWSZHACIW-UHFFFAOYSA-N
MW371.80 g/mol
LogP4.84
Rot. Bonds3

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

5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478615) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478615
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC Name5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1nc(-c2ccc(F)c(Cl)c2)oc1C1CCCCC1
InChIInChI=1S/C18H15ClFN5O/c19-12-8-11(6-7-13(12)20)18-22-16(15-14(9-21)23-25-24-15)17(26-18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,23,24,25)
InChIKeyBPNYLIWSZHACIW-UHFFFAOYSA-N
XLogP4.84
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478675
5-[5-cyclopropyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478638
2-(3-chloro-4-methylphenyl)-5-cyclopropyl-4-(5-methyl-2H-triazol-4-yl)-1,3-oxazole
CID 170147450
5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
CID 122477439
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783
2-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114374257
5-(3-chloro-4-fluorophenyl)-2-cyclopentyl-3-methylimidazol-4-amine
CID 81165822
2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)imidazol-1-yl]phenyl]acetic acid
CID 67954203
5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
CID 6414800
5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447293
2-(4-chlorophenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 2920810
4-(3-chloro-4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazole
CID 62541433

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478615) is 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1nc(-c2ccc(F)c(Cl)c2)oc1C1CCCCC1.
What is the InChIKey of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is BPNYLIWSZHACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c19-12-8-11(6-7-13(12)20)18-22-16(15-14(9-21)23-25-24-15)17(26-18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,23,24,25).
What are the key properties of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 371.80 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluorophenyl)-5-cyclohexyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).