4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C14H15N7O2S — CID 46218438

IUPAC4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C14H15N7O2S/c1-10-16-9-12(21(22)23)20(10)7-8-24-14-18-17-13(19(14)2)11-3-5-15-6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyLVTVXMSAJYSPSK-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.08
Rot. Bonds6

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

4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 46218438) has the molecular formula C14H15N7O2S and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID46218438
Molecular FormulaC14H15N7O2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C14H15N7O2S/c1-10-16-9-12(21(22)23)20(10)7-8-24-14-18-17-13(19(14)2)11-3-5-15-6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyLVTVXMSAJYSPSK-UHFFFAOYSA-N
XLogP2.08
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 46218438) is 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is LVTVXMSAJYSPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2S/c1-10-16-9-12(21(22)23)20(10)7-8-24-14-18-17-13(19(14)2)11-3-5-15-6-4-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 345.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 46218438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).