3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

C10H14N6O2S — CID 19716520

IUPAC3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1CC
InChIInChI=1S/C10H14N6O2S/c1-3-9-12-13-10(15(9)4-2)19-7-14-6-8(5-11-14)16(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyZEYSPRDFIKKEKV-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.71
Rot. Bonds6

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

3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19716520) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19716520
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1CC
InChIInChI=1S/C10H14N6O2S/c1-3-9-12-13-10(15(9)4-2)19-7-14-6-8(5-11-14)16(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyZEYSPRDFIKKEKV-UHFFFAOYSA-N
XLogP1.71
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.71
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 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19716520) is 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1CC.
What is the InChIKey of 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZEYSPRDFIKKEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-3-9-12-13-10(15(9)4-2)19-7-14-6-8(5-11-14)16(17)18/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 282.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19716520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).