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

C16H18N6O2S — CID 998946

IUPAC3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1
InChIInChI=1S/C16H18N6O2S/c1-10-5-4-6-13(9-10)21-14(17-18-16(21)25)7-8-20-12(3)15(22(23)24)11(2)19-20/h4-6,9H,7-8H2,1-3H3,(H,18,25)
InChIKeyVRRDUIBPADYHAW-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.20
Rot. Bonds5

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

3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 998946) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID998946
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1
InChIInChI=1S/C16H18N6O2S/c1-10-5-4-6-13(9-10)21-14(17-18-16(21)25)7-8-20-12(3)15(22(23)24)11(2)19-20/h4-6,9H,7-8H2,1-3H3,(H,18,25)
InChIKeyVRRDUIBPADYHAW-UHFFFAOYSA-N
XLogP3.20
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 998946) is 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1.
What is the InChIKey of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VRRDUIBPADYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-5-4-6-13(9-10)21-14(17-18-16(21)25)7-8-20-12(3)15(22(23)24)11(2)19-20/h4-6,9H,7-8H2,1-3H3,(H,18,25).
What are the key properties of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 358.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).