[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

C18H26N4O2 — CID 46965942

IUPAC[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESCOc1ccc(C(C)(C)C)cc1CN1CCn2c(CO)nnc2C1
InChIInChI=1S/C18H26N4O2/c1-18(2,3)14-5-6-15(24-4)13(9-14)10-21-7-8-22-16(11-21)19-20-17(22)12-23/h5-6,9,23H,7-8,10-12H2,1-4H3
InChIKeyPTSHWYLEJLQJQJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.09
Rot. Bonds4

About [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (PubChem CID 46965942) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.

Molecular Properties

Compound Name[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
PubChem CID46965942
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESCOc1ccc(C(C)(C)C)cc1CN1CCn2c(CO)nnc2C1
InChIInChI=1S/C18H26N4O2/c1-18(2,3)14-5-6-15(24-4)13(9-14)10-21-7-8-22-16(11-21)19-20-17(22)12-23/h5-6,9,23H,7-8,10-12H2,1-4H3
InChIKeyPTSHWYLEJLQJQJ-UHFFFAOYSA-N
XLogP2.09
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 16673545
[7-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965858
[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965880
[7-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46966189
(5-{[1-(4-isopropoxybenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 50953741
7-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53579712
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(2-methoxy-5-methylphenyl)methyl]morpholine
CID 72141723
(3R,5S)-1-benzyl-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
CID 110197799
(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 110197780
(3R,5S)-5-[7-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 110197781
(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 110197788
(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 110197789

Frequently Asked Questions

What is the IUPAC name of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The IUPAC name of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (CID 46965942) is [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.
What is the SMILES notation for [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The canonical SMILES for [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is COc1ccc(C(C)(C)C)cc1CN1CCn2c(CO)nnc2C1.
What is the InChIKey of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The InChIKey is PTSHWYLEJLQJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-18(2,3)14-5-6-15(24-4)13(9-14)10-21-7-8-22-16(11-21)19-20-17(22)12-23/h5-6,9,23H,7-8,10-12H2,1-4H3.
What are the key properties of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol has a molecular weight of 330.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is sourced from PubChem (CID 46965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).