4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione

C12H14N4O2S — CID 139350280

IUPAC4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c1-8(6-11-13-14-12(19)15(11)2)9-4-3-5-10(7-9)16(17)18/h3-5,7-8H,6H2,1-2H3,(H,14,19)
InChIKeyYHDJQCLEDIFXSR-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.73
Rot. Bonds4

About 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139350280) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID139350280
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c1-8(6-11-13-14-12(19)15(11)2)9-4-3-5-10(7-9)16(17)18/h3-5,7-8H,6H2,1-2H3,(H,14,19)
InChIKeyYHDJQCLEDIFXSR-UHFFFAOYSA-N
XLogP2.73
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 150471175
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-amino-3-[(2R)-2-phenylpropyl]-1H-1,2,4-triazole-5-thione
CID 2478603
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 40567599
4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
CID 166079463
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
2-(3-nitrophenyl)propyl formate
CID 90220968
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione (CID 139350280) is 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione is CC(Cc1n[nH]c(=S)n1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YHDJQCLEDIFXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8(6-11-13-14-12(19)15(11)2)9-4-3-5-10(7-9)16(17)18/h3-5,7-8H,6H2,1-2H3,(H,14,19).
What are the key properties of 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139350280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).