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

C12H12N4O4S — CID 2062299

IUPAC1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S/c1-7-13-12(15-14-7)21-6-10(17)8-3-4-11(20-2)9(5-8)16(18)19/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyDFPDDIHSVKJRLV-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.00
Rot. Bonds6

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

1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2062299) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2062299
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S/c1-7-13-12(15-14-7)21-6-10(17)8-3-4-11(20-2)9(5-8)16(18)19/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyDFPDDIHSVKJRLV-UHFFFAOYSA-N
XLogP2.00
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.00
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

3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
1-(4-methoxy-3-nitrophenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1234935
2-{[4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1251266
2-[[5-[(4-Methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251269
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 1728164
2-({4-methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)-1-(3-nitrophenyl)ethanone
CID 2232077
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
Cambridge id 5934851
CID 1117231
N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 16959089
4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36579760

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2062299) is 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DFPDDIHSVKJRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-7-13-12(15-14-7)21-6-10(17)8-3-4-11(20-2)9(5-8)16(18)19/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 308.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2062299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).