7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C10H7N5O5 — CID 143344585

IUPAC7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=NC(=O)c1nc2nc(C(=O)O)cc(C(=O)OC)n2n1
InChIInChI=1S/C10H7N5O5/c1-11-7(16)6-13-10-12-4(8(17)18)3-5(9(19)20-2)15(10)14-6/h3H,1H2,2H3,(H,17,18)
InChIKeyCHNORWTZPPKFRW-UHFFFAOYSA-N
MW277.20 g/mol
LogP-0.55
Rot. Bonds3

About 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 143344585) has the molecular formula C10H7N5O5 and a molecular weight of 277.20 g/mol. Its IUPAC name is 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID143344585
Molecular FormulaC10H7N5O5
Molecular Weight277.20 g/mol
Exact Mass277.04
IUPAC Name7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=NC(=O)c1nc2nc(C(=O)O)cc(C(=O)OC)n2n1
InChIInChI=1S/C10H7N5O5/c1-11-7(16)6-13-10-12-4(8(17)18)3-5(9(19)20-2)15(10)14-6/h3H,1H2,2H3,(H,17,18)
InChIKeyCHNORWTZPPKFRW-UHFFFAOYSA-N
XLogP-0.55
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
7-methoxycarbonyl-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143346586
2-hydroxy-5-methoxycarbonylimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 70317578
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
8-fluoro-2-methoxycarbonylimidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91517574
2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid
CID 70320847
3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59462406
5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 161075513
4-ethoxy-6-methoxycarbonylpyridine-2-carboxylic acid
CID 23292064
methyl 3-amino-5-(1-hydroxyethenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 70317954
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
7-(methylamino)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 115019267

Frequently Asked Questions

What is the IUPAC name of 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 143344585) is 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is C=NC(=O)c1nc2nc(C(=O)O)cc(C(=O)OC)n2n1.
What is the InChIKey of 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is CHNORWTZPPKFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O5/c1-11-7(16)6-13-10-12-4(8(17)18)3-5(9(19)20-2)15(10)14-6/h3H,1H2,2H3,(H,17,18).
What are the key properties of 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 277.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-2-(methylidenecarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 143344585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).