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

C10H10N4O3S — CID 15159730

IUPAC3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cn2c(CO)n[nH]c2=S)cc1
InChIInChI=1S/C10H10N4O3S/c15-6-9-11-12-10(18)13(9)5-7-1-3-8(4-2-7)14(16)17/h1-4,15H,5-6H2,(H,12,18)
InChIKeyFLQRHHTVBCIQTJ-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.39
Rot. Bonds4

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

3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 15159730) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID15159730
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cn2c(CO)n[nH]c2=S)cc1
InChIInChI=1S/C10H10N4O3S/c15-6-9-11-12-10(18)13(9)5-7-1-3-8(4-2-7)14(16)17/h1-4,15H,5-6H2,(H,12,18)
InChIKeyFLQRHHTVBCIQTJ-UHFFFAOYSA-N
XLogP1.39
TPSA96.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.39
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

2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
CID 23459275
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725511
4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726706
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114701108
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 15159730) is 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(Cn2c(CO)n[nH]c2=S)cc1.
What is the InChIKey of 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FLQRHHTVBCIQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c15-6-9-11-12-10(18)13(9)5-7-1-3-8(4-2-7)14(16)17/h1-4,15H,5-6H2,(H,12,18).
What are the key properties of 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15159730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).