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

C10H14N6O2S — CID 19716136

IUPAC3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C(C)C
InChIInChI=1S/C10H14N6O2S/c1-7(2)15-8(3)12-13-10(15)19-6-14-5-9(4-11-14)16(17)18/h4-5,7H,6H2,1-3H3
InChIKeyIILWXFOGCGLREL-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.02
Rot. Bonds5

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

3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 19716136) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID19716136
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C(C)C
InChIInChI=1S/C10H14N6O2S/c1-7(2)15-8(3)12-13-10(15)19-6-14-5-9(4-11-14)16(17)18/h4-5,7H,6H2,1-3H3
InChIKeyIILWXFOGCGLREL-UHFFFAOYSA-N
XLogP2.02
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.02
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-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 19716136) is 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is Cc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C(C)C.
What is the InChIKey of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is IILWXFOGCGLREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-7(2)15-8(3)12-13-10(15)19-6-14-5-9(4-11-14)16(17)18/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 282.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19716136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).