4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole

C28H17Cl2N5O — CID 134134263

IUPAC4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole
SMILESClc1ccc(-c2nc(-c3ccc(-n4cc(-c5cccnc5)nn4)cc3)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H17Cl2N5O/c29-22-9-3-18(4-10-22)26-27(19-5-11-23(30)12-6-19)36-28(32-26)20-7-13-24(14-8-20)35-17-25(33-34-35)21-2-1-15-31-16-21/h1-17H
InChIKeyQGWVWAMTGICOJI-UHFFFAOYSA-N
MW510.38 g/mol
LogP7.63
Rot. Bonds5

About 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole

4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole (PubChem CID 134134263) has the molecular formula C28H17Cl2N5O and a molecular weight of 510.38 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole
PubChem CID134134263
Molecular FormulaC28H17Cl2N5O
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC Name4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole
SMILESClc1ccc(-c2nc(-c3ccc(-n4cc(-c5cccnc5)nn4)cc3)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H17Cl2N5O/c29-22-9-3-18(4-10-22)26-27(19-5-11-23(30)12-6-19)36-28(32-26)20-7-13-24(14-8-20)35-17-25(33-34-35)21-2-1-15-31-16-21/h1-17H
InChIKeyQGWVWAMTGICOJI-UHFFFAOYSA-N
XLogP7.63
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole (CID 134134263) is 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole is Clc1ccc(-c2nc(-c3ccc(-n4cc(-c5cccnc5)nn4)cc3)oc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole?
The InChIKey is QGWVWAMTGICOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2N5O/c29-22-9-3-18(4-10-22)26-27(19-5-11-23(30)12-6-19)36-28(32-26)20-7-13-24(14-8-20)35-17-25(33-34-35)21-2-1-15-31-16-21/h1-17H.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole?
4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole has a molecular weight of 510.38 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole is sourced from PubChem (CID 134134263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).