3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C11H14N6O2S — CID 17283958

IUPAC3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CC)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N6O2S/c1-3-5-16-10(4-2)13-14-11(16)20-8-15-7-9(6-12-15)17(18)19/h3,6-7H,1,4-5,8H2,2H3
InChIKeyBYTYISABWLRMEH-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.88
Rot. Bonds7

About 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17283958) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID17283958
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CC)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N6O2S/c1-3-5-16-10(4-2)13-14-11(16)20-8-15-7-9(6-12-15)17(18)19/h3,6-7H,1,4-5,8H2,2H3
InChIKeyBYTYISABWLRMEH-UHFFFAOYSA-N
XLogP1.88
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17283958) is 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CC)nnc1SCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is BYTYISABWLRMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-3-5-16-10(4-2)13-14-11(16)20-8-15-7-9(6-12-15)17(18)19/h3,6-7H,1,4-5,8H2,2H3.
What are the key properties of 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 294.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17283958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).