3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C22H22N6O2S — CID 4867849

IUPAC3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(Cc2cccc(-c3n[nH]c(=S)n3CCc3ccccc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H22N6O2S/c1-15-20(28(29)30)16(2)27(25-15)14-18-9-6-10-19(13-18)21-23-24-22(31)26(21)12-11-17-7-4-3-5-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,24,31)
InChIKeyZDGZUIKLKHPGDU-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.62
Rot. Bonds7

About 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4867849) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4867849
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(Cc2cccc(-c3n[nH]c(=S)n3CCc3ccccc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H22N6O2S/c1-15-20(28(29)30)16(2)27(25-15)14-18-9-6-10-19(13-18)21-23-24-22(31)26(21)12-11-17-7-4-3-5-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,24,31)
InChIKeyZDGZUIKLKHPGDU-UHFFFAOYSA-N
XLogP4.62
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione 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

3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 17023252
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
CID 4786122
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methylquinazoline
CID 31808029
1-(4-benzylpiperazin-1-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 27671401
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288852

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 4867849) is 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is Cc1nn(Cc2cccc(-c3n[nH]c(=S)n3CCc3ccccc3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZDGZUIKLKHPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-15-20(28(29)30)16(2)27(25-15)14-18-9-6-10-19(13-18)21-23-24-22(31)26(21)12-11-17-7-4-3-5-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,24,31).
What are the key properties of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 434.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4867849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).