3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C15H13N5O2S — CID 892584

IUPAC3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1
InChIInChI=1S/C15H13N5O2S/c1-19-14(12-3-2-8-16-9-12)17-18-15(19)23-10-11-4-6-13(7-5-11)20(21)22/h2-9H,10H2,1H3
InChIKeyKDZBZRVNRLCUSZ-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.08
Rot. Bonds5

About 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 892584) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID892584
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1
InChIInChI=1S/C15H13N5O2S/c1-19-14(12-3-2-8-16-9-12)17-18-15(19)23-10-11-4-6-13(7-5-11)20(21)22/h2-9H,10H2,1H3
InChIKeyKDZBZRVNRLCUSZ-UHFFFAOYSA-N
XLogP3.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 892584) is 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KDZBZRVNRLCUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-19-14(12-3-2-8-16-9-12)17-18-15(19)23-10-11-4-6-13(7-5-11)20(21)22/h2-9H,10H2,1H3.
What are the key properties of 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 327.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 892584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).