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

C17H21N5O3 — CID 90651139

IUPACmethyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H21N5O3/c1-25-17(24)22-10-6-5-9-13(22)16(23)18-11-14-19-15(21-20-14)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyKBCWGGLJMDCYMA-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.71
Rot. Bonds4

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

methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 90651139) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID90651139
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H21N5O3/c1-25-17(24)22-10-6-5-9-13(22)16(23)18-11-14-19-15(21-20-14)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyKBCWGGLJMDCYMA-UHFFFAOYSA-N
XLogP1.71
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
CID 131929739
1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
CID 72912956
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 56523566
methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 91763287
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 91765217
1-cyclopropyl-6-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxamide
CID 72859646
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 56524382
methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 91786063
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119319162
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119319176
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate (CID 90651139) is methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)NCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is KBCWGGLJMDCYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-17(24)22-10-6-5-9-13(22)16(23)18-11-14-19-15(21-20-14)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate?
methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90651139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).