methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate

C15H17N5O2 — CID 96832440

IUPACmethyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate
SMILESCOC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C
InChIInChI=1S/C15H17N5O2/c1-19(9-13-17-10-18-20(13)2)14(15(21)22-3)12-6-4-5-11(7-12)8-16/h4-7,10,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyAOHPCUMESMNYTN-CQSZACIVSA-N
MW299.33 g/mol
LogP1.03
Rot. Bonds5

About methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate

methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate (PubChem CID 96832440) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate
PubChem CID96832440
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Namemethyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate
SMILESCOC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C
InChIInChI=1S/C15H17N5O2/c1-19(9-13-17-10-18-20(13)2)14(15(21)22-3)12-6-4-5-11(7-12)8-16/h4-7,10,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyAOHPCUMESMNYTN-CQSZACIVSA-N
XLogP1.03
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate with MolForge

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Related Compounds

(2R)-2-(3-bromophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetamide
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CID 96832375
methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate
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methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
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2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propan-1-ol
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methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate
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3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
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methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate?
The IUPAC name of methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate (CID 96832440) is methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate.
What is the SMILES notation for methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate?
The canonical SMILES for methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate is COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C.
What is the InChIKey of methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate?
The InChIKey is AOHPCUMESMNYTN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-19(9-13-17-10-18-20(13)2)14(15(21)22-3)12-6-4-5-11(7-12)8-16/h4-7,10,14H,9H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate?
methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate has a molecular weight of 299.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-cyanophenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetate is sourced from PubChem (CID 96832440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).