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

C9H8N4O3S2 — CID 113431735

IUPAC1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ncnn2C)s1
InChIInChI=1S/C9H8N4O3S2/c1-5(14)7-3-6(13(15)16)8(17-7)18-9-10-4-11-12(9)2/h3-4H,1-2H3
InChIKeyDAWMPDQYGVRSBV-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.14
Rot. Bonds4

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

1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone (PubChem CID 113431735) has the molecular formula C9H8N4O3S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
PubChem CID113431735
Molecular FormulaC9H8N4O3S2
Molecular Weight284.32 g/mol
Exact Mass284.00
IUPAC Name1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ncnn2C)s1
InChIInChI=1S/C9H8N4O3S2/c1-5(14)7-3-6(13(15)16)8(17-7)18-9-10-4-11-12(9)2/h3-4H,1-2H3
InChIKeyDAWMPDQYGVRSBV-UHFFFAOYSA-N
XLogP2.14
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
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

3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786108
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 103525445
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
CID 104602672
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 104603266
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 104604941
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone (CID 113431735) is 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2ncnn2C)s1.
What is the InChIKey of 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is DAWMPDQYGVRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S2/c1-5(14)7-3-6(13(15)16)8(17-7)18-9-10-4-11-12(9)2/h3-4H,1-2H3.
What are the key properties of 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 284.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 113431735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).