3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H18N6O3S — CID 4748336

IUPAC3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1
InChIInChI=1S/C16H18N6O3S/c1-9-14(22(23)24)10(2)21(19-9)11(3)15-17-18-16(26)20(15)12-5-7-13(25-4)8-6-12/h5-8,11H,1-4H3,(H,18,26)
InChIKeyPFWAGGOPWGRCFP-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.27
Rot. Bonds5

About 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4748336) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4748336
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1
InChIInChI=1S/C16H18N6O3S/c1-9-14(22(23)24)10(2)21(19-9)11(3)15-17-18-16(26)20(15)12-5-7-13(25-4)8-6-12/h5-8,11H,1-4H3,(H,18,26)
InChIKeyPFWAGGOPWGRCFP-UHFFFAOYSA-N
XLogP3.27
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 4748336) is 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1.
What is the InChIKey of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PFWAGGOPWGRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-9-14(22(23)24)10(2)21(19-9)11(3)15-17-18-16(26)20(15)12-5-7-13(25-4)8-6-12/h5-8,11H,1-4H3,(H,18,26).
What are the key properties of 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 374.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4748336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).