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

C22H22N6O2 — CID 44578010

IUPAC2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine
SMILESCOCc1nnc(-c2cnc(-c3ccc(C)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H22N6O2/c1-14-5-6-16(9-15(14)2)18-11-24-19(12-23-18)22-27-26-20(13-29-3)28(22)17-7-8-21(30-4)25-10-17/h5-12H,13H2,1-4H3
InChIKeyDGNLGAPGUAAZJA-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.56
Rot. Bonds6

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

2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine (PubChem CID 44578010) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine
PubChem CID44578010
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine
SMILESCOCc1nnc(-c2cnc(-c3ccc(C)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H22N6O2/c1-14-5-6-16(9-15(14)2)18-11-24-19(12-23-18)22-27-26-20(13-29-3)28(22)17-7-8-21(30-4)25-10-17/h5-12H,13H2,1-4H3
InChIKeyDGNLGAPGUAAZJA-UHFFFAOYSA-N
XLogP3.56
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine (CID 44578010) is 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine is COCc1nnc(-c2cnc(-c3ccc(C)c(C)c3)cn2)n1-c1ccc(OC)nc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is DGNLGAPGUAAZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-5-6-16(9-15(14)2)18-11-24-19(12-23-18)22-27-26-20(13-29-3)28(22)17-7-8-21(30-4)25-10-17/h5-12H,13H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine?
2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 402.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 44578010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).