3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C28H31N5O — CID 59416652

IUPAC3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2nnc3n2CCNC3)cc1
InChIInChI=1S/C28H31N5O/c1-20(2)28(3,23-11-13-25(14-12-23)34-19-24-6-4-5-15-30-24)22-9-7-21(8-10-22)27-32-31-26-18-29-16-17-33(26)27/h4-15,20,29H,16-19H2,1-3H3
InChIKeyDSUNYRKSGZKRNO-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.98
Rot. Bonds7

About 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 59416652) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID59416652
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2nnc3n2CCNC3)cc1
InChIInChI=1S/C28H31N5O/c1-20(2)28(3,23-11-13-25(14-12-23)34-19-24-6-4-5-15-30-24)22-9-7-21(8-10-22)27-32-31-26-18-29-16-17-33(26)27/h4-15,20,29H,16-19H2,1-3H3
InChIKeyDSUNYRKSGZKRNO-UHFFFAOYSA-N
XLogP4.98
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

2-[[4-[3-methyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11611957
3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
CID 59416741
2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11547016
2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine
CID 59416726
3-pyridin-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;dihydrochloride
CID 67454095
1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid
CID 71666862
2-[[4-[1-cyclobutyl-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
CID 11568070
2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
CID 11510469
2-[[4-[1-[4-(1-ethyltetrazol-5-yl)phenyl]-1-(1-methylcyclopropyl)ethyl]phenoxy]methyl]pyridine
CID 11626325
5-[4-[3,3-dimethyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1,3,4-oxadiazol-2-amine
CID 11711628
3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586615
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 59416652) is 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2nnc3n2CCNC3)cc1.
What is the InChIKey of 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is DSUNYRKSGZKRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-20(2)28(3,23-11-13-25(14-12-23)34-19-24-6-4-5-15-30-24)22-9-7-21(8-10-22)27-32-31-26-18-29-16-17-33(26)27/h4-15,20,29H,16-19H2,1-3H3.
What are the key properties of 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 453.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 59416652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).