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

C21H17N7O — CID 58997481

IUPAC2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
SMILES[C-]#[N+]c1ccc(C)c(-c2cnc(-c3nnc(C)n3-c3ccc(OC)nc3)cn2)c1
InChIInChI=1S/C21H17N7O/c1-13-5-6-15(22-3)9-17(13)18-11-24-19(12-23-18)21-27-26-14(2)28(21)16-7-8-20(29-4)25-10-16/h5-12H,1-2,4H3
InChIKeyUKGDKEVVMSJDJA-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.96
Rot. Bonds4

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

2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 58997481) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID58997481
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
SMILES[C-]#[N+]c1ccc(C)c(-c2cnc(-c3nnc(C)n3-c3ccc(OC)nc3)cn2)c1
InChIInChI=1S/C21H17N7O/c1-13-5-6-15(22-3)9-17(13)18-11-24-19(12-23-18)21-27-26-14(2)28(21)16-7-8-20(29-4)25-10-16/h5-12H,1-2,4H3
InChIKeyUKGDKEVVMSJDJA-UHFFFAOYSA-N
XLogP3.96
TPSA82.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methylphenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
CID 59474966
2-(2-chloro-3-fluorophenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
CID 11848692
2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
CID 58997476
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
2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-4,5,6-trimethylpyrimidine
CID 163316830
4-isocyano-2-methoxy-1-methylbenzene
CID 58757440
1-(6-methoxy-3-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 24694826
2-methoxy-5-pyrrol-1-ylpyridine
CID 4763719
1-(6-methoxy-3-pyridinyl)-5,6-dimethylindazole
CID 139333949
5-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methoxypyridine
CID 59588874
CID 59248881
CID 59248881
3-ethoxy-6-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridine
CID 11292749

Frequently Asked Questions

What is the IUPAC name of 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine (CID 58997481) is 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine is [C-]#[N+]c1ccc(C)c(-c2cnc(-c3nnc(C)n3-c3ccc(OC)nc3)cn2)c1.
What is the InChIKey of 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is UKGDKEVVMSJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c1-13-5-6-15(22-3)9-17(13)18-11-24-19(12-23-18)21-27-26-14(2)28(21)16-7-8-20(29-4)25-10-16/h5-12H,1-2,4H3.
What are the key properties of 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 383.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isocyano-2-methylphenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 58997481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).