(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C14H11N5O4 — CID 4850079

IUPAC(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccn2nc(C(=O)OCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C14H11N5O4/c1-9-6-7-18-14(15-9)16-12(17-18)13(20)23-8-10-2-4-11(5-3-10)19(21)22/h2-7H,8H2,1H3
InChIKeyYTBMYYUUSJYZNG-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.70
Rot. Bonds4

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

(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4850079) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4850079
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccn2nc(C(=O)OCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C14H11N5O4/c1-9-6-7-18-14(15-9)16-12(17-18)13(20)23-8-10-2-4-11(5-3-10)19(21)22/h2-7H,8H2,1H3
InChIKeyYTBMYYUUSJYZNG-UHFFFAOYSA-N
XLogP1.70
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703381
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805089
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 30842140
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4850079) is (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccn2nc(C(=O)OCc3ccc([N+](=O)[O-])cc3)nc2n1.
What is the InChIKey of (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YTBMYYUUSJYZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c1-9-6-7-18-14(15-9)16-12(17-18)13(20)23-8-10-2-4-11(5-3-10)19(21)22/h2-7H,8H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 313.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4850079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).