methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate

C16H20N4O2 — CID 100803697

IUPACmethyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC[C@@H]1C
InChIInChI=1S/C16H20N4O2/c1-12-5-3-4-8-20(12)15-7-6-13(19-10-17-18-11-19)9-14(15)16(21)22-2/h6-7,9-12H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyOMWDFJMWSZOKIA-LBPRGKRZSA-N
MW300.36 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate

methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate (PubChem CID 100803697) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
PubChem CID100803697
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namemethyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC[C@@H]1C
InChIInChI=1S/C16H20N4O2/c1-12-5-3-4-8-20(12)15-7-6-13(19-10-17-18-11-19)9-14(15)16(21)22-2/h6-7,9-12H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyOMWDFJMWSZOKIA-LBPRGKRZSA-N
XLogP2.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate with MolForge

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Related Compounds

prop-2-enyl 5-(methylamino)-2-(2-methylpiperidin-1-yl)benzoate
CID 91677253
prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate
CID 100803716
(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
CID 95362194
(2S)-2-methyl-1-(2-methyl-4-pyrrol-1-ylphenyl)piperidine
CID 100803653
methyl 2-methoxy-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxylate
CID 133491968
5-(2-methylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 115490753
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
CID 141344451
methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoline-6-carboxylate
CID 141344725
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
1-[4-(2-methylpiperidin-1-yl)phenyl]ethanone
CID 43176941
2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid
CID 79679880
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate (CID 100803697) is methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate is COC(=O)c1cc(-n2cnnc2)ccc1N1CCCC[C@@H]1C.
What is the InChIKey of methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is OMWDFJMWSZOKIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-5-3-4-8-20(12)15-7-6-13(19-10-17-18-11-19)9-14(15)16(21)22-2/h6-7,9-12H,3-5,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate?
methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 300.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 100803697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).