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

C22H22N6O3 — CID 44577984

IUPAC2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine
SMILESCOCc1nnc(-c2cnc(-c3ccc(OC)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H22N6O3/c1-14-9-15(5-7-19(14)30-3)17-11-24-18(12-23-17)22-27-26-20(13-29-2)28(22)16-6-8-21(31-4)25-10-16/h5-12H,13H2,1-4H3
InChIKeyHKMYNXXCBUSCEJ-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.26
Rot. Bonds7

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

2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine (PubChem CID 44577984) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine.

Molecular Properties

Compound Name2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine
PubChem CID44577984
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine
SMILESCOCc1nnc(-c2cnc(-c3ccc(OC)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H22N6O3/c1-14-9-15(5-7-19(14)30-3)17-11-24-18(12-23-17)22-27-26-20(13-29-2)28(22)16-6-8-21(31-4)25-10-16/h5-12H,13H2,1-4H3
InChIKeyHKMYNXXCBUSCEJ-UHFFFAOYSA-N
XLogP3.26
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine?
The IUPAC name of 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine (CID 44577984) is 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine.
What is the SMILES notation for 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine?
The canonical SMILES for 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine is COCc1nnc(-c2cnc(-c3ccc(OC)c(C)c3)cn2)n1-c1ccc(OC)nc1.
What is the InChIKey of 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine?
The InChIKey is HKMYNXXCBUSCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-9-15(5-7-19(14)30-3)17-11-24-18(12-23-17)22-27-26-20(13-29-2)28(22)16-6-8-21(31-4)25-10-16/h5-12H,13H2,1-4H3.
What are the key properties of 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine?
2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine has a molecular weight of 418.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-5-(4-methoxy-3-methylphenyl)pyrazine is sourced from PubChem (CID 44577984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).