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

C8H10N6O2S — CID 19715695

IUPAC3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C
InChIInChI=1S/C8H10N6O2S/c1-6-10-11-8(12(6)2)17-5-13-4-7(3-9-13)14(15)16/h3-4H,5H2,1-2H3
InChIKeyBSAYKLJTIDHVCD-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.98
Rot. Bonds4

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

3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19715695) has the molecular formula C8H10N6O2S and a molecular weight of 254.28 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19715695
Molecular FormulaC8H10N6O2S
Molecular Weight254.28 g/mol
Exact Mass254.06
IUPAC Name3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C
InChIInChI=1S/C8H10N6O2S/c1-6-10-11-8(12(6)2)17-5-13-4-7(3-9-13)14(15)16/h3-4H,5H2,1-2H3
InChIKeyBSAYKLJTIDHVCD-UHFFFAOYSA-N
XLogP0.98
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.98
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-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19715695) is 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is Cc1nnc(SCn2cc([N+](=O)[O-])cn2)n1C.
What is the InChIKey of 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is BSAYKLJTIDHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2S/c1-6-10-11-8(12(6)2)17-5-13-4-7(3-9-13)14(15)16/h3-4H,5H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 254.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19715695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).