methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate

C15H17N5O2 — CID 71909185

IUPACmethyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)Cc2ncnn2C)c1C#N
InChIInChI=1S/C15H17N5O2/c1-19(9-14-17-10-18-20(14)2)8-11-5-4-6-12(13(11)7-16)15(21)22-3/h4-6,10H,8-9H2,1-3H3
InChIKeyHHJRFQYRLHAREQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.11
Rot. Bonds5

About methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate

methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate (PubChem CID 71909185) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate
PubChem CID71909185
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Namemethyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)Cc2ncnn2C)c1C#N
InChIInChI=1S/C15H17N5O2/c1-19(9-14-17-10-18-20(14)2)8-11-5-4-6-12(13(11)7-16)15(21)22-3/h4-6,10H,8-9H2,1-3H3
InChIKeyHHJRFQYRLHAREQ-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-cyano-3-ethylbenzoate
CID 129259589
1-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 171328455
methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate
CID 71855400
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
1-(2-methoxy-4-phenylphenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 75475922
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
methyl 2-amino-3-cyano-1H-indole-7-carboxylate
CID 156876787
methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 71909201
methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 104603581
2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696333

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate (CID 71909185) is methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate is COC(=O)c1cccc(CN(C)Cc2ncnn2C)c1C#N.
What is the InChIKey of methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate?
The InChIKey is HHJRFQYRLHAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-19(9-14-17-10-18-20(14)2)8-11-5-4-6-12(13(11)7-16)15(21)22-3/h4-6,10H,8-9H2,1-3H3.
What are the key properties of methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate?
methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate has a molecular weight of 299.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 71909185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).