5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole

C20H16ClN5O2 — CID 67070701

IUPAC5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole
SMILESClc1cccc(-c2cc(COc3nnc(-c4ccncc4)n3C3CC3)no2)c1
InChIInChI=1S/C20H16ClN5O2/c21-15-3-1-2-14(10-15)18-11-16(25-28-18)12-27-20-24-23-19(26(20)17-4-5-17)13-6-8-22-9-7-13/h1-3,6-11,17H,4-5,12H2
InChIKeyQUWGICDAONAJEK-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.56
Rot. Bonds6

About 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole

5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole (PubChem CID 67070701) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole
PubChem CID67070701
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole
SMILESClc1cccc(-c2cc(COc3nnc(-c4ccncc4)n3C3CC3)no2)c1
InChIInChI=1S/C20H16ClN5O2/c21-15-3-1-2-14(10-15)18-11-16(25-28-18)12-27-20-24-23-19(26(20)17-4-5-17)13-6-8-22-9-7-13/h1-3,6-11,17H,4-5,12H2
InChIKeyQUWGICDAONAJEK-UHFFFAOYSA-N
XLogP4.56
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole (CID 67070701) is 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole is Clc1cccc(-c2cc(COc3nnc(-c4ccncc4)n3C3CC3)no2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole?
The InChIKey is QUWGICDAONAJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c21-15-3-1-2-14(10-15)18-11-16(25-28-18)12-27-20-24-23-19(26(20)17-4-5-17)13-6-8-22-9-7-13/h1-3,6-11,17H,4-5,12H2.
What are the key properties of 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole?
5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole has a molecular weight of 393.83 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxymethyl]-1,2-oxazole is sourced from PubChem (CID 67070701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).