5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine

C19H30N6O4Si — CID 174155773

IUPAC5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine
SMILESCCc1nnc(-c2cnc(NCC3CCO3)c([N+](=O)[O-])c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C19H30N6O4Si/c1-5-17-22-23-19(24(17)13-28-8-9-30(2,3)4)14-10-16(25(26)27)18(20-11-14)21-12-15-6-7-29-15/h10-11,15H,5-9,12-13H2,1-4H3,(H,20,21)
InChIKeyHRGVZZQLLRZUND-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.32
Rot. Bonds11

About 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine

5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine (PubChem CID 174155773) has the molecular formula C19H30N6O4Si and a molecular weight of 434.57 g/mol. Its IUPAC name is 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine
PubChem CID174155773
Molecular FormulaC19H30N6O4Si
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC Name5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine
SMILESCCc1nnc(-c2cnc(NCC3CCO3)c([N+](=O)[O-])c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C19H30N6O4Si/c1-5-17-22-23-19(24(17)13-28-8-9-30(2,3)4)14-10-16(25(26)27)18(20-11-14)21-12-15-6-7-29-15/h10-11,15H,5-9,12-13H2,1-4H3,(H,20,21)
InChIKeyHRGVZZQLLRZUND-UHFFFAOYSA-N
XLogP3.32
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine (CID 174155773) is 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine is CCc1nnc(-c2cnc(NCC3CCO3)c([N+](=O)[O-])c2)n1COCC[Si](C)(C)C.
What is the InChIKey of 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine?
The InChIKey is HRGVZZQLLRZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O4Si/c1-5-17-22-23-19(24(17)13-28-8-9-30(2,3)4)14-10-16(25(26)27)18(20-11-14)21-12-15-6-7-29-15/h10-11,15H,5-9,12-13H2,1-4H3,(H,20,21).
What are the key properties of 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine?
5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine has a molecular weight of 434.57 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethyl-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-nitro-N-(oxetan-2-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 174155773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).