2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid

C9H7N5O4 — CID 113387787

IUPAC2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid
SMILESCOC(=O)c1ncn(-c2ncc(C(=O)O)cn2)n1
InChIInChI=1S/C9H7N5O4/c1-18-8(17)6-12-4-14(13-6)9-10-2-5(3-11-9)7(15)16/h2-4H,1H3,(H,15,16)
InChIKeyGPYSKUSGFLDERQ-UHFFFAOYSA-N
MW249.19 g/mol
LogP-0.46
Rot. Bonds3

About 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid

2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 113387787) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid
PubChem CID113387787
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid
SMILESCOC(=O)c1ncn(-c2ncc(C(=O)O)cn2)n1
InChIInChI=1S/C9H7N5O4/c1-18-8(17)6-12-4-14(13-6)9-10-2-5(3-11-9)7(15)16/h2-4H,1H3,(H,15,16)
InChIKeyGPYSKUSGFLDERQ-UHFFFAOYSA-N
XLogP-0.46
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 107875389
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
methyl 1-fluoro-1,2,4-triazole-3-carboxylate
CID 143899589
methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 105368155
methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
CID 78987214
methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127506
methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 103939012
1-(5-methoxycarbonylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 156541249
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
2-(4-aminopyrazol-1-yl)pyrimidine-5-carboxylic acid
CID 84778179
methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
CID 114844655
methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 115939850

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid (CID 113387787) is 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid is COC(=O)c1ncn(-c2ncc(C(=O)O)cn2)n1.
What is the InChIKey of 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is GPYSKUSGFLDERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c1-18-8(17)6-12-4-14(13-6)9-10-2-5(3-11-9)7(15)16/h2-4H,1H3,(H,15,16).
What are the key properties of 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid?
2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 113387787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).