(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H12N4O4 — CID 9097901

IUPAC(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)c3nc4nccc(C)n4n3)ccc12
InChIInChI=1S/C17H12N4O4/c1-9-7-14(22)25-13-8-11(3-4-12(9)13)24-16(23)15-19-17-18-6-5-10(2)21(17)20-15/h3-8H,1-2H3
InChIKeyNFRFJWBZLKVRRE-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.07
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9097901) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9097901
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)c3nc4nccc(C)n4n3)ccc12
InChIInChI=1S/C17H12N4O4/c1-9-7-14(22)25-13-8-11(3-4-12(9)13)24-16(23)15-19-17-18-6-5-10(2)21(17)20-15/h3-8H,1-2H3
InChIKeyNFRFJWBZLKVRRE-UHFFFAOYSA-N
XLogP2.07
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661826
(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26197496
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2550185
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661797
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9097901) is (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(=O)oc2cc(OC(=O)c3nc4nccc(C)n4n3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NFRFJWBZLKVRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-9-7-14(22)25-13-8-11(3-4-12(9)13)24-16(23)15-19-17-18-6-5-10(2)21(17)20-15/h3-8H,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9097901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).