5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C20H17N7O — CID 155537638

IUPAC5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESc1ncn(Cc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)n1
InChIInChI=1S/C20H17N7O/c1-3-16(4-2-14(1)11-27-13-21-12-24-27)19-25-20(28-26-19)17-7-5-15(6-8-17)18-22-9-10-23-18/h1-8,12-13H,9-11H2,(H,22,23)
InChIKeyPNYIGMHMNHQFAH-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.39
Rot. Bonds5

About 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 155537638) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID155537638
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESc1ncn(Cc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)n1
InChIInChI=1S/C20H17N7O/c1-3-16(4-2-14(1)11-27-13-21-12-24-27)19-25-20(28-26-19)17-7-5-15(6-8-17)18-22-9-10-23-18/h1-8,12-13H,9-11H2,(H,22,23)
InChIKeyPNYIGMHMNHQFAH-UHFFFAOYSA-N
XLogP2.39
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 155537638) is 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole is c1ncn(Cc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)n1.
What is the InChIKey of 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PNYIGMHMNHQFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-3-16(4-2-14(1)11-27-13-21-12-24-27)19-25-20(28-26-19)17-7-5-15(6-8-17)18-22-9-10-23-18/h1-8,12-13H,9-11H2,(H,22,23).
What are the key properties of 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 371.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155537638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).