3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H17N7O2S — CID 8872790

IUPAC3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N\n2c(-n3nc(C)cc3C)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N7O2S/c1-4-13-6-5-12(8-14(13)23(24)25)9-17-22-15(18-19-16(22)26)21-11(3)7-10(2)20-21/h5-9H,4H2,1-3H3,(H,19,26)/b17-9-
InChIKeyURTYARWAYZSTBV-MFOYZWKCSA-N
MW371.43 g/mol
LogP3.10
Rot. Bonds5

About 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8872790) has the molecular formula C16H17N7O2S and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8872790
Molecular FormulaC16H17N7O2S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N\n2c(-n3nc(C)cc3C)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N7O2S/c1-4-13-6-5-12(8-14(13)23(24)25)9-17-22-15(18-19-16(22)26)21-11(3)7-10(2)20-21/h5-9H,4H2,1-3H3,(H,19,26)/b17-9-
InChIKeyURTYARWAYZSTBV-MFOYZWKCSA-N
XLogP3.10
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Related Compounds

4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300771
4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 135767791
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
CID 5350246
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 8872790) is 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1ccc(/C=N\n2c(-n3nc(C)cc3C)n[nH]c2=S)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is URTYARWAYZSTBV-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H17N7O2S/c1-4-13-6-5-12(8-14(13)23(24)25)9-17-22-15(18-19-16(22)26)21-11(3)7-10(2)20-21/h5-9H,4H2,1-3H3,(H,19,26)/b17-9-.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 371.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).