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

C14H14F2N4O2S — CID 122158531

IUPAC[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(c1ccc(SC(F)F)cc1)N1CCn2nnc(CO)c2C1
InChIInChI=1S/C14H14F2N4O2S/c15-14(16)23-10-3-1-9(2-4-10)13(22)19-5-6-20-12(7-19)11(8-21)17-18-20/h1-4,14,21H,5-8H2
InChIKeyIXGDKKXJWFZRKX-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.74
Rot. Bonds4

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

[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 122158531) has the molecular formula C14H14F2N4O2S and a molecular weight of 340.36 g/mol. Its IUPAC name is [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID122158531
Molecular FormulaC14H14F2N4O2S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(c1ccc(SC(F)F)cc1)N1CCn2nnc(CO)c2C1
InChIInChI=1S/C14H14F2N4O2S/c15-14(16)23-10-3-1-9(2-4-10)13(22)19-5-6-20-12(7-19)11(8-21)17-18-20/h1-4,14,21H,5-8H2
InChIKeyIXGDKKXJWFZRKX-UHFFFAOYSA-N
XLogP1.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
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(E)-3-(4-chlorophenyl)-1-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 122141527
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 55685327
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 120807609
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
(3,5-difluorophenyl)-[3-(pyridin-2-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
CID 97405121
2-[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24620104
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
N-[1-[4-(difluoromethylsulfanyl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 38817744
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 97413550
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone (CID 122158531) is [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone is O=C(c1ccc(SC(F)F)cc1)N1CCn2nnc(CO)c2C1.
What is the InChIKey of [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is IXGDKKXJWFZRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2S/c15-14(16)23-10-3-1-9(2-4-10)13(22)19-5-6-20-12(7-19)11(8-21)17-18-20/h1-4,14,21H,5-8H2.
What are the key properties of [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone?
[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 340.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 122158531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).