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

C14H16N6O2S2 — CID 19720966

IUPAC3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc(C)c1C
InChIInChI=1S/C14H16N6O2S2/c1-4-19-13(12-7-23-10(3)9(12)2)16-17-14(19)24-8-18-6-11(5-15-18)20(21)22/h5-7H,4,8H2,1-3H3
InChIKeyZYCSQGHQAXGJHS-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.50
Rot. Bonds6

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

3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19720966) has the molecular formula C14H16N6O2S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19720966
Molecular FormulaC14H16N6O2S2
Molecular Weight364.46 g/mol
Exact Mass364.08
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc(C)c1C
InChIInChI=1S/C14H16N6O2S2/c1-4-19-13(12-7-23-10(3)9(12)2)16-17-14(19)24-8-18-6-11(5-15-18)20(21)22/h5-7H,4,8H2,1-3H3
InChIKeyZYCSQGHQAXGJHS-UHFFFAOYSA-N
XLogP3.50
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19635961
ethyl 2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19720965
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719277
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17307754
4-methyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17381814
4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 27521490
4-methyl-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 27521489
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19720846

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19720966) is 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc(C)c1C.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZYCSQGHQAXGJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S2/c1-4-19-13(12-7-23-10(3)9(12)2)16-17-14(19)24-8-18-6-11(5-15-18)20(21)22/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 364.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19720966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).