2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine

C23H20N6O2 — CID 58997476

IUPAC2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nnc(COC)n3-c3ccc(OC)nc3)cn2)c(C)c1
InChIInChI=1S/C23H20N6O2/c1-15-11-17(24-2)6-8-19(15)20-9-5-16(12-25-20)23-28-27-21(14-30-3)29(23)18-7-10-22(31-4)26-13-18/h5-13H,14H2,1,3-4H3
InChIKeyPQSAHXDILOEUKG-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.41
Rot. Bonds6

About 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine

2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 58997476) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID58997476
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nnc(COC)n3-c3ccc(OC)nc3)cn2)c(C)c1
InChIInChI=1S/C23H20N6O2/c1-15-11-17(24-2)6-8-19(15)20-9-5-16(12-25-20)23-28-27-21(14-30-3)29(23)18-7-10-22(31-4)26-13-18/h5-13H,14H2,1,3-4H3
InChIKeyPQSAHXDILOEUKG-UHFFFAOYSA-N
XLogP4.41
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-5-[3-(2-methoxyethoxymethyl)-5-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]-1,2,4-triazol-4-yl]pyridine
CID 11419819
5-[3-(4-ethoxy-3-ethylphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 70331922
2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
CID 58997481
2-(3,5-difluorophenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine;2-(2,3-dimethylphenyl)-5-[5-(2-methoxyethoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
CID 69248985
5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11383683
3-ethoxy-6-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine
CID 11292749
2-methoxy-5-[3-(2-methoxy-4-propan-2-yloxyphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]pyridine
CID 11384649
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
CID 155565553
4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile
CID 143019147
5-(6-methoxy-3-pyridinyl)-4-methylpyridin-2-amine
CID 79728874
3-methoxy-6-(6-methoxy-3-pyridinyl)pyridazine
CID 24851547
2-methoxy-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyridine
CID 157019727

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine (CID 58997476) is 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine is [C-]#[N+]c1ccc(-c2ccc(-c3nnc(COC)n3-c3ccc(OC)nc3)cn2)c(C)c1.
What is the InChIKey of 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is PQSAHXDILOEUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-15-11-17(24-2)6-8-19(15)20-9-5-16(12-25-20)23-28-27-21(14-30-3)29(23)18-7-10-22(31-4)26-13-18/h5-13H,14H2,1,3-4H3.
What are the key properties of 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 412.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 58997476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).