2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole

C19H15ClFN5O2 — CID 29139469

IUPAC2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole
SMILESCOCc1c(-c2nnc(Cc3ccc(Cl)cc3)o2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H15ClFN5O2/c1-27-11-16-18(23-25-26(16)15-8-6-14(21)7-9-15)19-24-22-17(28-19)10-12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3
InChIKeyKQRNQXQUUKMNCW-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.85
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole

2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole (PubChem CID 29139469) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole
PubChem CID29139469
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole
SMILESCOCc1c(-c2nnc(Cc3ccc(Cl)cc3)o2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H15ClFN5O2/c1-27-11-16-18(23-25-26(16)15-8-6-14(21)7-9-15)19-24-22-17(28-19)10-12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3
InChIKeyKQRNQXQUUKMNCW-UHFFFAOYSA-N
XLogP3.85
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole (CID 29139469) is 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole is COCc1c(-c2nnc(Cc3ccc(Cl)cc3)o2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is KQRNQXQUUKMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c1-27-11-16-18(23-25-26(16)15-8-6-14(21)7-9-15)19-24-22-17(28-19)10-12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 399.81 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 29139469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).