2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine

C22H29N5O — CID 70654147

IUPAC2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine
SMILESCc1cc(-c2ncn[nH]2)ccc1C1=CN(CCC2CCOCC2)C(C)(C)C=N1
InChIInChI=1S/C22H29N5O/c1-16-12-18(21-24-15-25-26-21)4-5-19(16)20-13-27(22(2,3)14-23-20)9-6-17-7-10-28-11-8-17/h4-5,12-15,17H,6-11H2,1-3H3,(H,24,25,26)
InChIKeyHPJLFZYWLUDHJM-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.06
Rot. Bonds5

About 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine

2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine (PubChem CID 70654147) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine
PubChem CID70654147
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine
SMILESCc1cc(-c2ncn[nH]2)ccc1C1=CN(CCC2CCOCC2)C(C)(C)C=N1
InChIInChI=1S/C22H29N5O/c1-16-12-18(21-24-15-25-26-21)4-5-19(16)20-13-27(22(2,3)14-23-20)9-6-17-7-10-28-11-8-17/h4-5,12-15,17H,6-11H2,1-3H3,(H,24,25,26)
InChIKeyHPJLFZYWLUDHJM-UHFFFAOYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine
CID 90101638
2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-4-[2-(oxan-4-yl)ethyl]-1,2-dihydropyrazino[2,3-b]pyrazin-3-one
CID 154346955
6-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-4-(oxan-4-ylmethyl)spiro[1H-pyrazino[2,3-b]pyrazine-3,1'-cyclobutane]-2-one;molecular hydrogen
CID 158185285
molecular hydrogen;8-[2-(oxan-4-yl)ethyl]-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
CID 159876397
2-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-8-[2-(oxan-4-yl)ethyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
CID 46215563
1-(oxolan-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-2H-pyrazine
CID 151677843
6-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,4-dihydro-1H-pyrazino[2,3-b]pyrazine-3,1'-cyclopropane]-2-ol
CID 129134921
1-(oxan-4-yl)-5-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-2H-pyrazine
CID 68620408
5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
CID 58170519
cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid
CID 68636729
3-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-7,8-dihydro-5H-pyrazino[2,3-b]pyrazin-6-one;hydrochloride
CID 66607734
1,3,3-trimethyl-5-[2-(oxolan-2-ylmethyl)-5-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]indol-2-one
CID 166375087

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine?
The IUPAC name of 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine (CID 70654147) is 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine.
What is the SMILES notation for 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine?
The canonical SMILES for 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine is Cc1cc(-c2ncn[nH]2)ccc1C1=CN(CCC2CCOCC2)C(C)(C)C=N1.
What is the InChIKey of 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine?
The InChIKey is HPJLFZYWLUDHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-12-18(21-24-15-25-26-21)4-5-19(16)20-13-27(22(2,3)14-23-20)9-6-17-7-10-28-11-8-17/h4-5,12-15,17H,6-11H2,1-3H3,(H,24,25,26).
What are the key properties of 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine?
2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine has a molecular weight of 379.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-1-[2-(oxan-4-yl)ethyl]pyrazine is sourced from PubChem (CID 70654147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).