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

C10H10N4O2S — CID 735667

IUPAC5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C10H10N4O2S/c1-7-11-10(13-12-7)17-6-8-2-4-9(5-3-8)14(15)16/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyMZTRDLUZHKQREO-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.31
Rot. Bonds4

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

5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 735667) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID735667
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C10H10N4O2S/c1-7-11-10(13-12-7)17-6-8-2-4-9(5-3-8)14(15)16/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyMZTRDLUZHKQREO-UHFFFAOYSA-N
XLogP2.31
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 735667) is 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is MZTRDLUZHKQREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-7-11-10(13-12-7)17-6-8-2-4-9(5-3-8)14(15)16/h2-5H,6H2,1H3,(H,11,12,13).
What are the key properties of 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 250.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 735667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).