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

C23H15Cl2N5O — CID 134139487

IUPAC4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole
SMILESClc1ccc(-c2nc(Cn3cc(-c4cccnc4)nn3)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H15Cl2N5O/c24-18-7-3-15(4-8-18)22-23(16-5-9-19(25)10-6-16)31-21(27-22)14-30-13-20(28-29-30)17-2-1-11-26-12-17/h1-13H,14H2
InChIKeyAVWYHXVLFMAVEP-UHFFFAOYSA-N
MW448.31 g/mol
LogP6.02
Rot. Bonds5

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

4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole (PubChem CID 134139487) has the molecular formula C23H15Cl2N5O and a molecular weight of 448.31 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole
PubChem CID134139487
Molecular FormulaC23H15Cl2N5O
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole
SMILESClc1ccc(-c2nc(Cn3cc(-c4cccnc4)nn3)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H15Cl2N5O/c24-18-7-3-15(4-8-18)22-23(16-5-9-19(25)10-6-16)31-21(27-22)14-30-13-20(28-29-30)17-2-1-11-26-12-17/h1-13H,14H2
InChIKeyAVWYHXVLFMAVEP-UHFFFAOYSA-N
XLogP6.02
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 56.02
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-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole (CID 134139487) is 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole is Clc1ccc(-c2nc(Cn3cc(-c4cccnc4)nn3)oc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole?
The InChIKey is AVWYHXVLFMAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5O/c24-18-7-3-15(4-8-18)22-23(16-5-9-19(25)10-6-16)31-21(27-22)14-30-13-20(28-29-30)17-2-1-11-26-12-17/h1-13H,14H2.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole?
4,5-bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole has a molecular weight of 448.31 g/mol, XLogP of 6.02, 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-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 134139487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).