methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate

C25H27ClN4O2 — CID 59216060

IUPACmethyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(-c3nnc(C4(c5ccccc5)CC4)n3C)c(Cl)c2)CC1
InChIInChI=1S/C25H27ClN4O2/c1-29-22(27-28-24(29)25(12-13-25)18-6-4-3-5-7-18)20-9-8-19(16-21(20)26)30-14-10-17(11-15-30)23(31)32-2/h3-9,16-17H,10-15H2,1-2H3
InChIKeyGLHPIYVLICFIHN-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.60
Rot. Bonds5

About methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate

methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 59216060) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate
PubChem CID59216060
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Namemethyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(-c3nnc(C4(c5ccccc5)CC4)n3C)c(Cl)c2)CC1
InChIInChI=1S/C25H27ClN4O2/c1-29-22(27-28-24(29)25(12-13-25)18-6-4-3-5-7-18)20-9-8-19(16-21(20)26)30-14-10-17(11-15-30)23(31)32-2/h3-9,16-17H,10-15H2,1-2H3
InChIKeyGLHPIYVLICFIHN-UHFFFAOYSA-N
XLogP4.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate 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 methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate (CID 59216060) is methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(-c3nnc(C4(c5ccccc5)CC4)n3C)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is GLHPIYVLICFIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-29-22(27-28-24(29)25(12-13-25)18-6-4-3-5-7-18)20-9-8-19(16-21(20)26)30-14-10-17(11-15-30)23(31)32-2/h3-9,16-17H,10-15H2,1-2H3.
What are the key properties of methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate?
methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 450.97 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 59216060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).