2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C13H11N5O3S — CID 893773

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1
InChIInChI=1S/C13H11N5O3S/c1-2-17-12(10-4-3-7-21-10)15-16-13(17)22-11-6-5-9(8-14-11)18(19)20/h3-8H,2H2,1H3
InChIKeyHATMKOAZJGQDDW-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.01
Rot. Bonds5

About 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 893773) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID893773
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1
InChIInChI=1S/C13H11N5O3S/c1-2-17-12(10-4-3-7-21-10)15-16-13(17)22-11-6-5-9(8-14-11)18(19)20/h3-8H,2H2,1H3
InChIKeyHATMKOAZJGQDDW-UHFFFAOYSA-N
XLogP3.01
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 893773) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is HATMKOAZJGQDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-2-17-12(10-4-3-7-21-10)15-16-13(17)22-11-6-5-9(8-14-11)18(19)20/h3-8H,2H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 317.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 893773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).