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

C9H12N6O2S — CID 19715793

IUPAC4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H12N6O2S/c1-3-14-7(2)11-12-9(14)18-6-13-5-8(4-10-13)15(16)17/h4-5H,3,6H2,1-2H3
InChIKeyHWVXKOUNDHXANA-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.46
Rot. Bonds5

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

4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19715793) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19715793
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H12N6O2S/c1-3-14-7(2)11-12-9(14)18-6-13-5-8(4-10-13)15(16)17/h4-5H,3,6H2,1-2H3
InChIKeyHWVXKOUNDHXANA-UHFFFAOYSA-N
XLogP1.46
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.46
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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Related Compounds

3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19635961
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17307754
3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 21164089
3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351
3-(5-bromofuran-2-yl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724971
4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719277
3-(2,4-dichlorophenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17267044
3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17268863

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19715793) is 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is HWVXKOUNDHXANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-3-14-7(2)11-12-9(14)18-6-13-5-8(4-10-13)15(16)17/h4-5H,3,6H2,1-2H3.
What are the key properties of 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 268.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19715793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).