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

C10H12N4O4S2 — CID 103942481

IUPAC4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2sc([C@H](C)O)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H12N4O4S2/c1-3-13-9(16)11-12-10(13)20-8-6(14(17)18)4-7(19-8)5(2)15/h4-5,15H,3H2,1-2H3,(H,11,16)/t5-/m0/s1
InChIKeyNYCOMSYCPMSYHP-YFKPBYRVSA-N
MW316.36 g/mol
LogP1.77
Rot. Bonds5

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

4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 103942481) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID103942481
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC Name4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2sc([C@H](C)O)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H12N4O4S2/c1-3-13-9(16)11-12-10(13)20-8-6(14(17)18)4-7(19-8)5(2)15/h4-5,15H,3H2,1-2H3,(H,11,16)/t5-/m0/s1
InChIKeyNYCOMSYCPMSYHP-YFKPBYRVSA-N
XLogP1.77
TPSA114.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.77
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'}

Analyze 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
(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
(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
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 103942481) is 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2sc([C@H](C)O)cc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is NYCOMSYCPMSYHP-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c1-3-13-9(16)11-12-10(13)20-8-6(14(17)18)4-7(19-8)5(2)15/h4-5,15H,3H2,1-2H3,(H,11,16)/t5-/m0/s1.
What are the key properties of 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 316.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103942481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).