2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C28H27N7O3 — CID 71668010

IUPAC2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccc4C#N)CC3)n2)cc1OC
InChIInChI=1S/C28H27N7O3/c1-37-23-11-10-21(17-24(23)38-2)26-31-28(20-7-4-3-5-8-20)35(32-26)19-25(36)33-13-15-34(16-14-33)27-22(18-29)9-6-12-30-27/h3-12,17H,13-16,19H2,1-2H3
InChIKeyKVILROVOACVXDY-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.24
Rot. Bonds7

About 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71668010) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID71668010
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccc4C#N)CC3)n2)cc1OC
InChIInChI=1S/C28H27N7O3/c1-37-23-11-10-21(17-24(23)38-2)26-31-28(20-7-4-3-5-8-20)35(32-26)19-25(36)33-13-15-34(16-14-33)27-22(18-29)9-6-12-30-27/h3-12,17H,13-16,19H2,1-2H3
InChIKeyKVILROVOACVXDY-UHFFFAOYSA-N
XLogP3.24
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 71668010) is 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccc4C#N)CC3)n2)cc1OC.
What is the InChIKey of 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KVILROVOACVXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-37-23-11-10-21(17-24(23)38-2)26-31-28(20-7-4-3-5-8-20)35(32-26)19-25(36)33-13-15-34(16-14-33)27-22(18-29)9-6-12-30-27/h3-12,17H,13-16,19H2,1-2H3.
What are the key properties of 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 509.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71668010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).