4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C11H10N4O4S — CID 60699042

IUPAC4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]c1=O
InChIInChI=1S/C11H10N4O4S/c1-14-10(17)12-13-11(14)20-6-9(16)7-3-2-4-8(5-7)15(18)19/h2-5H,6H2,1H3,(H,12,17)
InChIKeyGSXAGUACMRMNNM-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.99
Rot. Bonds5

About 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60699042) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60699042
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]c1=O
InChIInChI=1S/C11H10N4O4S/c1-14-10(17)12-13-11(14)20-6-9(16)7-3-2-4-8(5-7)15(18)19/h2-5H,6H2,1H3,(H,12,17)
InChIKeyGSXAGUACMRMNNM-UHFFFAOYSA-N
XLogP0.99
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 3754402
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60645545
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 28563499
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2980605
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2800836
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 60699042) is 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is Cn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is GSXAGUACMRMNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-14-10(17)12-13-11(14)20-6-9(16)7-3-2-4-8(5-7)15(18)19/h2-5H,6H2,1H3,(H,12,17).
What are the key properties of 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60699042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).