3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

C11H12N4O3S — CID 799682

IUPAC3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-7-12-11(14-13-7)19-6-8-3-4-10(18-2)9(5-8)15(16)17/h3-5H,6H2,1-2H3,(H,12,13,14)
InChIKeyMQXOMGMYFIGJAP-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.32
Rot. Bonds5

About 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 799682) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID799682
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-7-12-11(14-13-7)19-6-8-3-4-10(18-2)9(5-8)15(16)17/h3-5H,6H2,1-2H3,(H,12,13,14)
InChIKeyMQXOMGMYFIGJAP-UHFFFAOYSA-N
XLogP2.32
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
4-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-2-nitro-phenol
CID 827898
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 1728164
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555604
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
3-[(4-butoxy-3-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2294940
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2894290

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 799682) is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is COc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is MQXOMGMYFIGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-12-11(14-13-7)19-6-8-3-4-10(18-2)9(5-8)15(16)17/h3-5H,6H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 280.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 799682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).