3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide

C27H24N6O2 — CID 177379103

IUPAC3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide
SMILESCNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)Cc1ccccc1
InChIInChI=1S/C27H24N6O2/c1-29-27(35)25(30-26(34)15-19-5-3-2-4-6-19)16-23-18-33(32-31-23)24-13-11-22(12-14-24)21-9-7-20(17-28)8-10-21/h2-14,18,25H,15-16H2,1H3,(H,29,35)(H,30,34)
InChIKeyRGFVQTLLZGGRQM-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.82
Rot. Bonds8

About 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide

3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 177379103) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

Compound Name3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide
PubChem CID177379103
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide
SMILESCNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)Cc1ccccc1
InChIInChI=1S/C27H24N6O2/c1-29-27(35)25(30-26(34)15-19-5-3-2-4-6-19)16-23-18-33(32-31-23)24-13-11-22(12-14-24)21-9-7-20(17-28)8-10-21/h2-14,18,25H,15-16H2,1H3,(H,29,35)(H,30,34)
InChIKeyRGFVQTLLZGGRQM-UHFFFAOYSA-N
XLogP2.82
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide?
The IUPAC name of 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide (CID 177379103) is 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide.
What is the SMILES notation for 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide?
The canonical SMILES for 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide is CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)Cc1ccccc1.
What is the InChIKey of 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide?
The InChIKey is RGFVQTLLZGGRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-29-27(35)25(30-26(34)15-19-5-3-2-4-6-19)16-23-18-33(32-31-23)24-13-11-22(12-14-24)21-9-7-20(17-28)8-10-21/h2-14,18,25H,15-16H2,1H3,(H,29,35)(H,30,34).
What are the key properties of 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide?
3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 464.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-cyanophenyl)phenyl]triazol-4-yl]-N-methyl-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 177379103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).