1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone

C24H21Cl2N5O — CID 51361910

IUPAC1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2N5O/c25-20-10-6-18(7-11-20)15-27-23-29-24(28-16-19-8-12-21(26)13-9-19)31(30-23)22(32)14-17-4-2-1-3-5-17/h1-13H,14-16H2,(H2,27,28,29,30)
InChIKeyPWZHMULBBDFSSQ-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.69
Rot. Bonds8

About 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone

1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 51361910) has the molecular formula C24H21Cl2N5O and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID51361910
Molecular FormulaC24H21Cl2N5O
Molecular Weight466.37 g/mol
Exact Mass465.11
IUPAC Name1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2N5O/c25-20-10-6-18(7-11-20)15-27-23-29-24(28-16-19-8-12-21(26)13-9-19)31(30-23)22(32)14-17-4-2-1-3-5-17/h1-13H,14-16H2,(H2,27,28,29,30)
InChIKeyPWZHMULBBDFSSQ-UHFFFAOYSA-N
XLogP5.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone (CID 51361910) is 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is PWZHMULBBDFSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O/c25-20-10-6-18(7-11-20)15-27-23-29-24(28-16-19-8-12-21(26)13-9-19)31(30-23)22(32)14-17-4-2-1-3-5-17/h1-13H,14-16H2,(H2,27,28,29,30).
What are the key properties of 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 466.37 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 51361910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).