1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one

C31H28N6O — CID 154507685

IUPAC1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one
SMILESO=C(CN1CN(c2ccccc2-c2ccccc2)C=N1)CN1CN(c2ccccc2-c2ccccc2)C=N1
InChIInChI=1S/C31H28N6O/c38-27(19-36-23-34(21-32-36)30-17-9-7-15-28(30)25-11-3-1-4-12-25)20-37-24-35(22-33-37)31-18-10-8-16-29(31)26-13-5-2-6-14-26/h1-18,21-22H,19-20,23-24H2
InChIKeyYVULZTWWJBVNRB-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.34
Rot. Bonds8

About 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one

1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one (PubChem CID 154507685) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one
PubChem CID154507685
Molecular FormulaC31H28N6O
Molecular Weight500.61 g/mol
Exact Mass500.23
IUPAC Name1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one
SMILESO=C(CN1CN(c2ccccc2-c2ccccc2)C=N1)CN1CN(c2ccccc2-c2ccccc2)C=N1
InChIInChI=1S/C31H28N6O/c38-27(19-36-23-34(21-32-36)30-17-9-7-15-28(30)25-11-3-1-4-12-25)20-37-24-35(22-33-37)31-18-10-8-16-29(31)26-13-5-2-6-14-26/h1-18,21-22H,19-20,23-24H2
InChIKeyYVULZTWWJBVNRB-UHFFFAOYSA-N
XLogP5.34
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one?
The IUPAC name of 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one (CID 154507685) is 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one.
What is the SMILES notation for 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one?
The canonical SMILES for 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one is O=C(CN1CN(c2ccccc2-c2ccccc2)C=N1)CN1CN(c2ccccc2-c2ccccc2)C=N1.
What is the InChIKey of 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one?
The InChIKey is YVULZTWWJBVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O/c38-27(19-36-23-34(21-32-36)30-17-9-7-15-28(30)25-11-3-1-4-12-25)20-37-24-35(22-33-37)31-18-10-8-16-29(31)26-13-5-2-6-14-26/h1-18,21-22H,19-20,23-24H2.
What are the key properties of 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one?
1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one has a molecular weight of 500.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2-phenylphenyl)-3H-1,2,4-triazol-2-yl]propan-2-one is sourced from PubChem (CID 154507685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).