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

C16H18N6O3S — CID 998503

IUPAC3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1
InChIInChI=1S/C16H18N6O3S/c1-10-15(22(23)24)11(2)20(19-10)8-7-14-17-18-16(26)21(14)12-5-4-6-13(9-12)25-3/h4-6,9H,7-8H2,1-3H3,(H,18,26)
InChIKeyTYTVCIUEWWAGKM-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.90
Rot. Bonds6

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

3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 998503) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID998503
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1
InChIInChI=1S/C16H18N6O3S/c1-10-15(22(23)24)11(2)20(19-10)8-7-14-17-18-16(26)21(14)12-5-4-6-13(9-12)25-3/h4-6,9H,7-8H2,1-3H3,(H,18,26)
InChIKeyTYTVCIUEWWAGKM-UHFFFAOYSA-N
XLogP2.90
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.90
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'}

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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-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 998503) is 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-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-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-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-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TYTVCIUEWWAGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-10-15(22(23)24)11(2)20(19-10)8-7-14-17-18-16(26)21(14)12-5-4-6-13(9-12)25-3/h4-6,9H,7-8H2,1-3H3,(H,18,26).
What are the key properties of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 374.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).