1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol

C11H13N5O3S — CID 115964528

IUPAC1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCn3cnnc3C2)s1
InChIInChI=1S/C11H13N5O3S/c1-7(17)9-4-8(16(18)19)11(20-9)14-2-3-15-6-12-13-10(15)5-14/h4,6-7,17H,2-3,5H2,1H3
InChIKeyPQPQYDHHIIYRRZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.32
Rot. Bonds3

About 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol

1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964528) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID115964528
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CCn3cnnc3C2)s1
InChIInChI=1S/C11H13N5O3S/c1-7(17)9-4-8(16(18)19)11(20-9)14-2-3-15-6-12-13-10(15)5-14/h4,6-7,17H,2-3,5H2,1H3
InChIKeyPQPQYDHHIIYRRZ-UHFFFAOYSA-N
XLogP1.32
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
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(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
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1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol
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(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol (CID 115964528) is 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N2CCn3cnnc3C2)s1.
What is the InChIKey of 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is PQPQYDHHIIYRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7(17)9-4-8(16(18)19)11(20-9)14-2-3-15-6-12-13-10(15)5-14/h4,6-7,17H,2-3,5H2,1H3.
What are the key properties of 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol?
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 295.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).