2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine

C8H8N6O2S — CID 133468058

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
SMILESCCc1nc(Sc2ncc([N+](=O)[O-])cn2)n[nH]1
InChIInChI=1S/C8H8N6O2S/c1-2-6-11-8(13-12-6)17-7-9-3-5(4-10-7)14(15)16/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyFJFWRLZZDIYAAC-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.22
Rot. Bonds4

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine (PubChem CID 133468058) has the molecular formula C8H8N6O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
PubChem CID133468058
Molecular FormulaC8H8N6O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
SMILESCCc1nc(Sc2ncc([N+](=O)[O-])cn2)n[nH]1
InChIInChI=1S/C8H8N6O2S/c1-2-6-11-8(13-12-6)17-7-9-3-5(4-10-7)14(15)16/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyFJFWRLZZDIYAAC-UHFFFAOYSA-N
XLogP1.22
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
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 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine (CID 133468058) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine is CCc1nc(Sc2ncc([N+](=O)[O-])cn2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The InChIKey is FJFWRLZZDIYAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2S/c1-2-6-11-8(13-12-6)17-7-9-3-5(4-10-7)14(15)16/h3-4H,2H2,1H3,(H,11,12,13).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine has a molecular weight of 252.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 133468058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).