2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine

C22H19N5O4 — CID 12991041

IUPAC2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cc(-c2nc(-c3ccc(OCOCc4ccccc4)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C22H19N5O4/c1-15-11-18(9-10-23-15)22-24-21(25-26-22)17-7-8-20(19(12-17)27(28)29)31-14-30-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyWQOQCZQQBALNJR-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.30
Rot. Bonds8

About 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine

2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 12991041) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID12991041
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCc1cc(-c2nc(-c3ccc(OCOCc4ccccc4)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIInChI=1S/C22H19N5O4/c1-15-11-18(9-10-23-15)22-24-21(25-26-22)17-7-8-20(19(12-17)27(28)29)31-14-30-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyWQOQCZQQBALNJR-UHFFFAOYSA-N
XLogP4.30
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 12991041) is 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine is Cc1cc(-c2nc(-c3ccc(OCOCc4ccccc4)c([N+](=O)[O-])c3)n[nH]2)ccn1.
What is the InChIKey of 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is WQOQCZQQBALNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-15-11-18(9-10-23-15)22-24-21(25-26-22)17-7-8-20(19(12-17)27(28)29)31-14-30-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,24,25,26).
What are the key properties of 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine?
2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 417.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 12991041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).