5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C16H13N5O5 — CID 70320563

IUPAC5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(=O)O)n3nncc3n2)cc1
InChIInChI=1S/C16H13N5O5/c1-26-16(25)10-4-2-9(3-5-10)7-17-14(22)11-6-12(15(23)24)21-13(19-11)8-18-20-21/h2-6,8H,7H2,1H3,(H,17,22)(H,23,24)
InChIKeyBVFBJABLILFGPL-UHFFFAOYSA-N
MW355.31 g/mol
LogP0.54
Rot. Bonds5

About 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 70320563) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID70320563
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(=O)O)n3nncc3n2)cc1
InChIInChI=1S/C16H13N5O5/c1-26-16(25)10-4-2-9(3-5-10)7-17-14(22)11-6-12(15(23)24)21-13(19-11)8-18-20-21/h2-6,8H,7H2,1H3,(H,17,22)(H,23,24)
InChIKeyBVFBJABLILFGPL-UHFFFAOYSA-N
XLogP0.54
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate
CID 143344899
methyl 4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]benzoate
CID 17443095
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 90695501
4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 91551879
2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90921331
methyl 4-[(imidazo[1,2-a]pyridine-7-carbonylamino)methyl]benzoate
CID 175026463
methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
CID 55386593
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[6-(benzylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109097311
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 70320563) is 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid is COC(=O)c1ccc(CNC(=O)c2cc(C(=O)O)n3nncc3n2)cc1.
What is the InChIKey of 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is BVFBJABLILFGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5/c1-26-16(25)10-4-2-9(3-5-10)7-17-14(22)11-6-12(15(23)24)21-13(19-11)8-18-20-21/h2-6,8H,7H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70320563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).