3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H10N4O4S2 — CID 112623515

IUPAC3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(O)c1cc([N+](=O)[O-])c(Sc2n[nH]c(=O)n2C)s1
InChIInChI=1S/C9H10N4O4S2/c1-4(14)6-3-5(13(16)17)7(18-6)19-9-11-10-8(15)12(9)2/h3-4,14H,1-2H3,(H,10,15)
InChIKeyVABPKHAATPMRQF-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.28
Rot. Bonds4

About 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 112623515) has the molecular formula C9H10N4O4S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID112623515
Molecular FormulaC9H10N4O4S2
Molecular Weight302.34 g/mol
Exact Mass302.01
IUPAC Name3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(O)c1cc([N+](=O)[O-])c(Sc2n[nH]c(=O)n2C)s1
InChIInChI=1S/C9H10N4O4S2/c1-4(14)6-3-5(13(16)17)7(18-6)19-9-11-10-8(15)12(9)2/h3-4,14H,1-2H3,(H,10,15)
InChIKeyVABPKHAATPMRQF-UHFFFAOYSA-N
XLogP1.28
TPSA114.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
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

4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 103942481
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508
(1S)-1-[5-(1H-indol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942558

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 112623515) is 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(O)c1cc([N+](=O)[O-])c(Sc2n[nH]c(=O)n2C)s1.
What is the InChIKey of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VABPKHAATPMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S2/c1-4(14)6-3-5(13(16)17)7(18-6)19-9-11-10-8(15)12(9)2/h3-4,14H,1-2H3,(H,10,15).
What are the key properties of 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 302.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 112623515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).