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

C10H11N5O2S — CID 4725511

IUPAC3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N5O2S/c1-7-12-13-10(18)14(7)11-6-8-2-4-9(5-3-8)15(16)17/h2-5,11H,6H2,1H3,(H,13,18)
InChIKeyJZGUQZSIYXLIHX-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.90
Rot. Bonds4

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

3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4725511) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4725511
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N5O2S/c1-7-12-13-10(18)14(7)11-6-8-2-4-9(5-3-8)15(16)17/h2-5,11H,6H2,1H3,(H,13,18)
InChIKeyJZGUQZSIYXLIHX-UHFFFAOYSA-N
XLogP1.90
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726706
3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 15159730
4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725475
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 75498185
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725577
6-methyl-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 62710975

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 4725511) is 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JZGUQZSIYXLIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-7-12-13-10(18)14(7)11-6-8-2-4-9(5-3-8)15(16)17/h2-5,11H,6H2,1H3,(H,13,18).
What are the key properties of 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 265.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).