methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate

C14H18N6O4 — CID 167847413

IUPACmethyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate
SMILESCCCn1cc(CNc2nc(C)cc(C(=O)OC)c2[N+](=O)[O-])nn1
InChIInChI=1S/C14H18N6O4/c1-4-5-19-8-10(17-18-19)7-15-13-12(20(22)23)11(14(21)24-3)6-9(2)16-13/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyCBLXPGYQIQTSEZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.70
Rot. Bonds7

About methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate

methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate (PubChem CID 167847413) has the molecular formula C14H18N6O4 and a molecular weight of 334.34 g/mol. Its IUPAC name is methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate
PubChem CID167847413
Molecular FormulaC14H18N6O4
Molecular Weight334.34 g/mol
Exact Mass334.14
IUPAC Namemethyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate
SMILESCCCn1cc(CNc2nc(C)cc(C(=O)OC)c2[N+](=O)[O-])nn1
InChIInChI=1S/C14H18N6O4/c1-4-5-19-8-10(17-18-19)7-15-13-12(20(22)23)11(14(21)24-3)6-9(2)16-13/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyCBLXPGYQIQTSEZ-UHFFFAOYSA-N
XLogP1.70
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate (CID 167847413) is methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate is CCCn1cc(CNc2nc(C)cc(C(=O)OC)c2[N+](=O)[O-])nn1.
What is the InChIKey of methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate?
The InChIKey is CBLXPGYQIQTSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4/c1-4-5-19-8-10(17-18-19)7-15-13-12(20(22)23)11(14(21)24-3)6-9(2)16-13/h6,8H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate?
methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 167847413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).