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

C14H16N6O2S2 — CID 19719277

IUPAC4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C)cs1
InChIInChI=1S/C14H16N6O2S2/c1-3-4-12-5-10(8-23-12)13-16-17-14(18(13)2)24-9-19-7-11(6-15-19)20(21)22/h5-8H,3-4,9H2,1-2H3
InChIKeyHAQZIOHSDQWOHW-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.35
Rot. Bonds7

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

4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719277) has the molecular formula C14H16N6O2S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719277
Molecular FormulaC14H16N6O2S2
Molecular Weight364.46 g/mol
Exact Mass364.08
IUPAC Name4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C)cs1
InChIInChI=1S/C14H16N6O2S2/c1-3-4-12-5-10(8-23-12)13-16-17-14(18(13)2)24-9-19-7-11(6-15-19)20(21)22/h5-8H,3-4,9H2,1-2H3
InChIKeyHAQZIOHSDQWOHW-UHFFFAOYSA-N
XLogP3.35
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.35
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'}

Analyze 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
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-(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-[(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-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966
4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
N-(2-fluorophenyl)-2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378266
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719244
N-(3-nitrophenyl)-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719706
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719156
3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719277) is 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole is CCCc1cc(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C)cs1.
What is the InChIKey of 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is HAQZIOHSDQWOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S2/c1-3-4-12-5-10(8-23-12)13-16-17-14(18(13)2)24-9-19-7-11(6-15-19)20(21)22/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 364.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).