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

C14H12N6O2S — CID 893995

IUPAC2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccncc1
InChIInChI=1S/C14H12N6O2S/c1-2-19-13(10-5-7-15-8-6-10)17-18-14(19)23-12-4-3-11(9-16-12)20(21)22/h3-9H,2H2,1H3
InChIKeyGXUHWXFUQLFQKS-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.81
Rot. Bonds5

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

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (PubChem CID 893995) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
PubChem CID893995
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccncc1
InChIInChI=1S/C14H12N6O2S/c1-2-19-13(10-5-7-15-8-6-10)17-18-14(19)23-12-4-3-11(9-16-12)20(21)22/h3-9H,2H2,1H3
InChIKeyGXUHWXFUQLFQKS-UHFFFAOYSA-N
XLogP2.81
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.81
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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (CID 893995) is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The InChIKey is GXUHWXFUQLFQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c1-2-19-13(10-5-7-15-8-6-10)17-18-14(19)23-12-4-3-11(9-16-12)20(21)22/h3-9H,2H2,1H3.
What are the key properties of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine has a molecular weight of 328.36 g/mol, XLogP of 2.81, 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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is sourced from PubChem (CID 893995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).