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

C10H10N4O3S — CID 799675

IUPAC5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3S/c1-17-9-3-2-7(4-8(9)14(15)16)5-18-10-11-6-12-13-10/h2-4,6H,5H2,1H3,(H,11,12,13)
InChIKeyOSMQWVXTIPRLQU-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.01
Rot. Bonds5

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

5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 799675) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID799675
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3S/c1-17-9-3-2-7(4-8(9)14(15)16)5-18-10-11-6-12-13-10/h2-4,6H,5H2,1H3,(H,11,12,13)
InChIKeyOSMQWVXTIPRLQU-UHFFFAOYSA-N
XLogP2.01
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 799675) is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is OSMQWVXTIPRLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-17-9-3-2-7(4-8(9)14(15)16)5-18-10-11-6-12-13-10/h2-4,6H,5H2,1H3,(H,11,12,13).
What are the key properties of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 266.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 799675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).