2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol

C9H8N4O3S — CID 708926

IUPAC2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
SMILESO=[N+]([O-])c1cc(CSc2ncn[nH]2)ccc1O
InChIInChI=1S/C9H8N4O3S/c14-8-2-1-6(3-7(8)13(15)16)4-17-9-10-5-11-12-9/h1-3,5,14H,4H2,(H,10,11,12)
InChIKeyCXXAUUSUQKWGLH-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.71
Rot. Bonds4

About 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol

2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol (PubChem CID 708926) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
PubChem CID708926
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
SMILESO=[N+]([O-])c1cc(CSc2ncn[nH]2)ccc1O
InChIInChI=1S/C9H8N4O3S/c14-8-2-1-6(3-7(8)13(15)16)4-17-9-10-5-11-12-9/h1-3,5,14H,4H2,(H,10,11,12)
InChIKeyCXXAUUSUQKWGLH-UHFFFAOYSA-N
XLogP1.71
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.71
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'}

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Related Compounds

3-(4-Methoxy-3-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 1203077
4-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-2-nitro-phenol
CID 827898
Phenol, 4-methyl-2-(1H-1,2,4-triazol-3-ylazo)-
CID 3650318
3-[(4-butoxy-3-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2294940
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2894290
2-nitro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 4077717
chloro(oxo)zirconium; methane; 4-methyl-2-(1H-1,2,4-triazol-3-ylazo)phenol
CID 137206043
methane; 4-methyl-2-(1H-1,2,4-triazol-3-ylazo)phenol
CID 137206048
Ethane;[2-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-oxo-sulfanylazanium
CID 143636356
4-[(4-Amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
CID 3328868

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The IUPAC name of 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol (CID 708926) is 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol.
What is the SMILES notation for 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The canonical SMILES for 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol is O=[N+]([O-])c1cc(CSc2ncn[nH]2)ccc1O.
What is the InChIKey of 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The InChIKey is CXXAUUSUQKWGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c14-8-2-1-6(3-7(8)13(15)16)4-17-9-10-5-11-12-9/h1-3,5,14H,4H2,(H,10,11,12).
What are the key properties of 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol has a molecular weight of 252.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol is sourced from PubChem (CID 708926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).