methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate

C20H20N4O3 — CID 47062002

IUPACmethyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1nnn(-c2ccccc2)c1C)c1ccccc1
InChIInChI=1S/C20H20N4O3/c1-14-19(22-23-24(14)16-11-7-4-8-12-16)20(26)21-17(13-18(25)27-2)15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,21,26)
InChIKeyZDXUJNMMGYZDQX-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.61
Rot. Bonds6

About methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate

methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate (PubChem CID 47062002) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate
PubChem CID47062002
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1nnn(-c2ccccc2)c1C)c1ccccc1
InChIInChI=1S/C20H20N4O3/c1-14-19(22-23-24(14)16-11-7-4-8-12-16)20(26)21-17(13-18(25)27-2)15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,21,26)
InChIKeyZDXUJNMMGYZDQX-UHFFFAOYSA-N
XLogP2.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 94595018
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
CID 60568769
methyl 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 18288513
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
1-(3,4-dimethylphenyl)-5-methyl-N-(1-phenylethyl)triazole-4-carboxamide
CID 46858342
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
methyl (3S)-3-[(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl)amino]-3-phenylpropanoate
CID 97008528
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate (CID 47062002) is methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)c1nnn(-c2ccccc2)c1C)c1ccccc1.
What is the InChIKey of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is ZDXUJNMMGYZDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-19(22-23-24(14)16-11-7-4-8-12-16)20(26)21-17(13-18(25)27-2)15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,21,26).
What are the key properties of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate?
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 364.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 47062002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).