[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone

C16H18N4O3S — CID 16668826

IUPAC[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone
SMILESO=C(c1ccc(OC2CSC2)cc1)N1CCn2c(CO)nnc2C1
InChIInChI=1S/C16H18N4O3S/c21-8-15-18-17-14-7-19(5-6-20(14)15)16(22)11-1-3-12(4-2-11)23-13-9-24-10-13/h1-4,13,21H,5-10H2
InChIKeyYSXFMGUXPFSRQS-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.92
Rot. Bonds4

About [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone

[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone (PubChem CID 16668826) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone
PubChem CID16668826
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone
SMILESO=C(c1ccc(OC2CSC2)cc1)N1CCn2c(CO)nnc2C1
InChIInChI=1S/C16H18N4O3S/c21-8-15-18-17-14-7-19(5-6-20(14)15)16(22)11-1-3-12(4-2-11)23-13-9-24-10-13/h1-4,13,21H,5-10H2
InChIKeyYSXFMGUXPFSRQS-UHFFFAOYSA-N
XLogP0.92
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3H-benzimidazol-5-yl-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 56780111
[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 126469064
(4-bromo-3-fluorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 119042134
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
CID 56802306
N-[4-[7-(4-methoxybenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]acetamide
CID 134801583
(4-methoxyphenyl)-(3-piperidin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 134795386
[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methylphenyl)methanone
CID 134787718
7-benzoyl-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71447982
(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177
(3-methoxyphenyl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193618
1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 92622785
N-[[4-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]acetamide
CID 139015590

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
The IUPAC name of [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone (CID 16668826) is [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone is O=C(c1ccc(OC2CSC2)cc1)N1CCn2c(CO)nnc2C1.
What is the InChIKey of [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
The InChIKey is YSXFMGUXPFSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-8-15-18-17-14-7-19(5-6-20(14)15)16(22)11-1-3-12(4-2-11)23-13-9-24-10-13/h1-4,13,21H,5-10H2.
What are the key properties of [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone?
[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone has a molecular weight of 346.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(thietan-3-yloxy)phenyl]methanone is sourced from PubChem (CID 16668826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).